Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 22-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm)nosymm empiricaldispersion=gd3 scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:.0067,-.0358,1.0105;-.0294,-1.1966,.1319;.0616,-.7358,-1.2075;-.1183,-2.5975,.3416;.0644,-1.6167,-2.2758;-.1267,-3.487,-.7195;-.2103,-2.9794,1.3518;-.0329,-2.9894,-2.0236;.1525,-1.2603,-3.2942;-.2152,-4.5534,-.5546;-.0035,-.0507,2.4732;-.683,.9445,3.2135;.6625,-1.0628,3.203;-.6965,.9215,4.6026;-1.2278,1.7214,2.6866;.6518,-1.0708,4.5921;1.2104,-1.8325,2.6685;-.0264,-.081,5.3214;-1.2443,1.69,5.1422;1.184,-1.8554,5.1242;.0546,1.1577,.1776;.2197,2.5408,.4497;-.1217,.7694,-1.1763;.2197,3.4814,-.5665;.3776,2.8669,1.4712;-.1335,1.7023,-2.1994;.0406,3.0547,-1.8867;-.2868,1.4018,-3.2281;.3664,4.533,-.3551;-.0122,-.0806,6.8293;.9552,.275,7.2084;-.7843,.5798,7.2371;-.1686,-1.0868,7.2316;.0345,4.0394,-2.9583;-.1062,3.64,-4.1205;.1706,5.2319,-2.6594;-.0361,-3.92,-3.1425;-.1031,-5.1306,-2.8978;.0283,-3.459,-4.2885; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-85739.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 1/14=-1,18=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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4562 1.4628 1.4562 1.4194 1.4193 1.3846 1.5167 1.3846 1.0839 1.399 1.0826 1.399 1.0826 1.4553 1.4143 1.4144 1.3893 1.0854 1.3892 1.0854 1.4039 1.0872 1.4041 1.0872 1.5079 1.4193 1.4194 1.3846 1.0839 1.3846 1.399 1.0826 1.399 1.0826 1.4553 1.0983 1.0948 1.0949 1.2369 1.2369 1.2369 1.2369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.5145 108.0 125.4855 108.0 134.3603 117.6365 121.4403 107.1559 130.3611 121.4186 119.3918 119.1661 119.0165 121.0925 119.8867 119.0402 121.1007 119.8556 121.4447 119.2729 119.2824 121.3037 121.3289 117.3671 121.0935 119.3946 119.4856 121.0908 119.4043 119.4891 121.2681 119.3128 119.4167 121.2721 119.3269 119.3999 117.9049 121.0823 121.0022 133.8633 108.5 117.6333 121.4198 119.392 119.1647 106.0275 130.8751 121.4419 119.0416 121.1002 119.8546 119.0176 121.0915 119.8865 121.4426 119.2836 119.2738 110.7062 111.4765 111.4597 107.2963 107.2487 108.4623 118.2878 118.284 123.4283 118.2833 118.2868 123.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 36 -177.2182 2.0899 2.8037 -177.8882 -144.0154 35.8055 35.9591 -144.22 -173.4256 7.2897 6.5959 -172.6887 179.4224 -11.1188 -0.0192 169.4396 -179.7391 2.0435 -0.4819 -178.6993 0.3918 -178.8557 -166.3461 14.4064 15.5431 -179.3553 -176.2771 -11.1754 0.5908 -178.7222 178.8121 -0.5009 -0.2848 179.7487 178.972 -0.9945 -0.2018 179.7647 179.1199 -0.9136 178.9578 -1.0554 -1.0094 178.9774 179.6083 1.4854 -0.2194 -178.3424 179.8781 1.3288 -0.2942 -178.8435 0.6352 -178.8049 178.7564 -0.6837 0.4065 -179.2221 178.9546 -0.674 -0.5179 178.3083 178.9217 -2.2522 0.0009 -178.8262 179.6293 0.8021 -103.2403 16.1183 137.4719 75.5494 -165.0919 -43.7383 -179.7137 2.0606 -0.4794 -178.7051 -13.772 179.3994 166.8102 -0.0185 0.5869 -178.728 178.8165 -0.4984 -162.7742 17.9832 0.3895 -178.8531 -0.1995 179.7627 179.1241 -0.9136 -0.284 179.7537 178.9679 -0.9943 178.9924 -0.9964 -1.0445 178.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 223 234 0.10000e-02 0.10000e-05 F 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 2.82D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 Berny optimization. local minimum Step number 27 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00364 0.00960 0.01167 0.01300 0.01390 0.01536 0.01610 0.01681 0.01720 0.01795 0.01808 0.01863 0.01880 0.01967 0.01999 0.02038 0.02066 0.02099 0.02112 0.02123 0.02126 0.02132 0.02137 0.02143 0.02204 0.02215 0.02228 0.02331 0.02493 0.02791 0.03058 0.06152 0.07191 0.11293 0.11406 0.14805 0.15711 0.15780 0.15898 0.15984 0.15997 0.16000 0.16001 0.16007 0.16013 0.16084 0.16112 0.16214 0.21888 0.21998 0.22224 0.22471 0.23060 0.23452 0.23508 0.23668 0.24245 0.24601 0.24795 0.24984 0.24998 0.25002 0.25013 0.25084 0.25784 0.27043 0.29480 0.31025 0.31858 0.32904 0.33622 0.34184 0.34257 0.35088 0.35145 0.35299 0.35382 0.35487 0.35526 0.35653 0.35679 0.35681 0.35716 0.36091 0.37008 0.37447 0.37792 0.38509 0.40025 0.40789 0.41163 0.41232 0.43092 0.43994 0.44242 0.44301 0.44386 0.44488 0.44698 0.45335 0.46527 0.46898 0.47365 0.48271 0.48626 0.50167 0.88080 0.88253 0.88376 0.88739 -2.21734017e-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 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 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 2.73569 2.74103 2.73573 2.70281 2.65464 2.61154 2.76388 2.62857 2.04800 2.65091 2.04649 2.64843 2.04513 2.75727 2.67137 2.67015 2.62467 2.05048 2.62609 2.05041 2.65449 2.05417 2.65287 2.05401 2.84892 2.65466 2.70271 2.62867 2.04813 2.61149 2.64841 2.04513 2.65084 2.04644 2.75726 2.07528 2.06927 2.06825 2.33589 2.33513 2.33508 2.33586 2.20892 1.86618 2.20808 1.90178 2.28955 2.09004 2.11680 1.87745 2.28879 2.08195 2.11301 2.08811 2.04892 2.13734 2.09690 2.08719 2.11168 2.08428 2.14084 2.06940 2.07287 2.11351 2.11397 2.05570 2.10916 2.08657 2.08611 2.10916 2.08720 2.08578 2.11631 2.08274 2.08411 2.11635 2.08261 2.08420 2.05958 2.10947 2.11394 2.28981 1.90171 2.08989 2.08199 2.11318 2.08790 1.87760 2.28857 2.11689 2.08728 2.11157 2.08429 2.04907 2.13723 2.09687 2.14062 2.07322 2.06927 1.93064 1.94438 1.94677 1.87057 1.87475 1.89363 2.06289 2.06574 2.15455 2.06558 2.06311 2.15450 3.13984 0.06478 -0.00254 -3.07760 -2.45748 0.68187 0.68505 -2.45878 -3.07990 -0.00404 0.06091 3.13676 -3.11684 0.00797 -0.03291 3.09190 3.10625 -0.01887 0.03714 -3.08798 0.00565 3.13964 -3.11469 0.01929 -0.01038 3.11336 3.11217 -0.04728 -0.01506 3.13584 3.11031 -0.02199 0.01732 -3.13752 -3.11684 0.01150 -0.01280 -3.14112 3.11964 -0.00868 3.13863 -0.00242 -0.01569 3.12645 3.13396 0.04825 -0.00546 -3.09118 3.13641 0.04411 -0.00736 -3.09965 0.01511 -3.11736 3.10084 -0.03163 0.01088 -3.12414 3.10321 -0.03180 -0.01153 3.10912 3.12094 -0.04160 -0.00141 -3.12201 3.13360 0.01300 -1.46904 0.60967 2.72860 1.65095 -2.55351 -0.43459 3.10668 -0.01907 0.03670 -3.08905 0.00891 -3.11695 3.09354 -0.03232 -0.01505 3.13552 3.11093 -0.02168 -3.11631 0.01811 0.00536 3.13979 -0.01250 -3.14143 3.12026 -0.00867 0.01716 -3.13706 -3.11744 0.01152 3.12931 -0.01283 -0.00014 3.14090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00013 0.00012 0.00013 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00064 0.00062 0.00058 0.00066 0.00064 0.00061 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00008 0.00008 2.73569 2.74103 2.73573 2.70281 2.65464 2.61154 2.76387 2.62857 2.04800 2.65091 2.04649 2.64843 2.04513 2.75726 2.67138 2.67014 2.62466 2.05048 2.62611 2.05041 2.65451 2.05417 2.65285 2.05401 2.84892 2.65466 2.70271 2.62867 2.04813 2.61149 2.64841 2.04513 2.65084 2.04644 2.75726 2.07527 2.06928 2.06825 2.33589 2.33513 2.33508 2.33586 2.20892 1.86618 2.20808 1.90178 2.28954 2.09005 2.11680 1.87744 2.28879 2.08195 2.11301 2.08811 2.04891 2.13735 2.09690 2.08719 2.11168 2.08428 2.14084 2.06940 2.07287 2.11352 2.11397 2.05570 2.10916 2.08657 2.08612 2.10916 2.08721 2.08577 2.11631 2.08274 2.08410 2.11635 2.08261 2.08421 2.05958 2.10944 2.11398 2.28981 1.90171 2.08989 2.08199 2.11319 2.08790 1.87760 2.28856 2.11689 2.08729 2.11157 2.08430 2.04906 2.13723 2.09687 2.14062 2.07322 2.06927 1.93065 1.94436 1.94678 1.87056 1.87479 1.89362 2.06289 2.06574 2.15455 2.06558 2.06311 2.15450 3.13986 0.06479 -0.00253 -3.07760 -2.45751 0.68185 0.68504 -2.45878 -3.07989 -0.00404 0.06089 3.13675 -3.11685 0.00796 -0.03292 3.09189 3.10626 -0.01887 0.03714 -3.08799 0.00566 3.13964 -3.11469 0.01929 -0.01037 3.11337 3.11218 -0.04726 -0.01505 3.13584 3.11032 -0.02198 0.01732 -3.13753 -3.11685 0.01149 -0.01281 -3.14112 3.11963 -0.00868 3.13876 -0.00229 -0.01556 3.12657 3.13397 0.04828 -0.00546 -3.09116 3.13640 0.04408 -0.00735 -3.09967 0.01511 -3.11736 3.10082 -0.03165 0.01088 -3.12415 3.10323 -0.03179 -0.01152 3.10915 3.12094 -0.04157 -0.00141 -3.12203 3.13360 0.01299 -1.46841 0.61029 2.72919 1.65161 -2.55287 -0.43398 3.10668 -0.01907 0.03670 -3.08905 0.00890 -3.11696 3.09353 -0.03232 -0.01505 3.13552 3.11094 -0.02168 -3.11631 0.01811 0.00537 3.13979 -0.01250 -3.14143 3.12026 -0.00867 0.01716 -3.13706 -3.11743 0.01152 3.12939 -0.01275 -0.00006 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001088 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.492869e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4477 1.4505 1.4477 1.4303 1.4048 1.382 1.4626 1.391 1.0838 1.4028 1.083 1.4015 1.0822 1.4591 1.4136 1.413 1.3889 1.0851 1.3897 1.085 1.4047 1.087 1.4038 1.0869 1.5076 1.4048 1.4302 1.391 1.0838 1.3819 1.4015 1.0822 1.4028 1.0829 1.4591 1.0982 1.095 1.0945 1.2361 1.2357 1.2357 1.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.5618 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3942 122.4608 120.1436 119.5869 120.9903 119.4206 122.6609 118.5679 118.7669 121.0955 121.1217 117.7827 120.8461 119.5518 119.5253 120.8458 119.5879 119.5066 121.2556 119.3319 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.628 107.5784 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1417 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4973 118.195 118.3583 123.4468 118.3488 118.2073 123.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 179.8998 3.7116 -0.1453 -176.3335 -140.8033 39.0683 39.2504 -140.8779 -176.4652 -0.2316 3.4897 179.7233 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0811 2.1281 -176.9284 0.3239 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.314 -2.7089 -0.8627 179.6702 178.2074 -1.2597 0.9926 -179.7668 -178.582 0.6586 -0.7336 -179.9728 178.742 -0.4973 179.8305 -0.1385 -0.8987 179.1322 179.5629 2.7644 -0.3129 -177.1114 179.7028 2.5272 -0.4214 -177.597 0.8657 -178.6118 177.665 -1.8125 0.6232 -178.9998 177.801 -1.8219 -0.6606 178.1397 178.8165 -2.3833 -0.0809 -178.8779 179.5418 0.7448 -84.1699 34.9318 156.3375 94.5927 -146.3056 -24.8999 177.9996 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8623 179.6522 178.2434 -1.2421 -178.5516 1.0377 0.3073 179.8967 -0.7161 -179.9907 178.7775 -0.497 0.9834 -179.7405 -178.6159 0.6602 179.2965 -0.7349 -0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0381374692 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 332.22499999999985 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12.063294 11.694514 7.647905 7.146042 8.879247 1.236085 2.176774 0.000000 0.1918756 0.1524236 0.0860670 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. 1 0.7715 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05782 -0.01978 0.01246 0.01401 -0.00986 -0.00802 -0.00197 0.01477 0.00083 0.00050 -0.01818 0.01594 0.01601 -0.00713 -0.00151 -0.00698 -0.00147 0.01239 0.00077 0.00079 -0.01962 0.01353 0.01342 -0.00764 -0.00192 -0.00948 0.01442 0.00079 0.00046 -0.00311 0.00340 0.00027 0.00184 -0.00492 0.00362 0.00256 -0.00504 0.00265 0.00364 65.00140 -22.23918 14.00873 15.74640 -11.08569 -9.01135 -8.82787 16.60021 3.70045 2.22320 -20.43525 17.91931 17.99925 -8.01042 -6.76946 -7.84342 -6.56786 13.93327 3.44714 3.50896 -22.05101 15.21275 15.08507 -8.59419 -8.59672 -10.65592 16.20997 3.55001 2.05919 -3.50026 15.20863 1.21398 8.24370 -1.58986 -2.19229 -1.54936 -1.62981 -1.60850 -2.20784 23.19411 -7.93549 4.99866 5.61871 -3.95565 -3.21547 -3.15000 5.92337 1.32041 0.79329 -7.29181 6.39405 6.42258 -2.85832 -2.41551 -2.79873 -2.34358 4.97174 1.23002 1.25208 -7.86835 5.42829 5.38273 -3.06662 -3.06753 -3.80230 5.78412 1.26673 0.73477 -1.24898 5.42682 0.43318 2.94156 -0.56730 -0.78226 -0.55285 -0.58156 -0.57395 -0.78781 21.68213 -7.41819 4.67281 5.25243 -3.69779 -3.00586 -2.94466 5.53723 1.23434 0.74158 -6.81647 5.97724 6.00390 -2.67199 -2.25805 -2.61628 -2.19080 4.64764 1.14984 1.17046 -7.35543 5.07443 5.03184 -2.86671 -2.86756 -3.55443 5.40706 1.18416 0.68687 -1.16756 5.07305 0.40494 2.74980 -0.53032 -0.73127 -0.51681 -0.54365 -0.53654 -0.73646 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 0.525895 -0.059377 0.106674 0.121860 -0.054893 -0.033275 -0.002989 0.131647 -0.002779 -0.002420 -0.016404 0.019928 0.019231 -0.022783 -0.002116 -0.023627 -0.002176 0.063525 -0.001317 -0.001256 -0.057168 0.114225 0.103319 -0.029685 -0.002787 -0.052553 0.125413 -0.002734 -0.002394 0.000089 -0.000324 -0.000859 -0.001328 0.000876 0.107727 0.079346 0.000902 0.084203 0.111180 -0.260964 0.037905 -0.053993 -0.060060 0.029825 0.014612 -0.002898 -0.066203 0.003064 0.000812 -0.008816 0.022374 0.022409 -0.000658 0.004224 0.000388 0.004132 -0.009268 -0.000773 -0.000793 0.037022 -0.056096 -0.053680 0.013194 -0.003240 0.029030 -0.062694 0.003239 0.001157 -0.000958 -0.001462 -0.000762 -0.000355 -0.000928 -0.053845 -0.040556 -0.000658 -0.042147 -0.055386 -0.264931 0.021471 -0.052681 -0.061799 0.025068 0.018664 0.005887 -0.065444 -0.000285 0.001608 0.025220 -0.042302 -0.041640 0.023441 -0.002109 0.023239 -0.001956 -0.054257 0.002090 0.002049 0.020145 -0.058129 -0.049639 0.016491 0.006027 0.023523 -0.062719 -0.000505 0.001237 0.000868 0.001786 0.001621 0.001683 0.000052 -0.053882 -0.038790 -0.000244 -0.042056 -0.055795 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 -0.043790 0.002003 0.019065 -0.014831 0.004780 0.002966 0.000659 -0.017909 0.000173 0.000026 -0.031675 0.069769 0.067511 -0.027131 -0.004026 -0.026701 -0.003968 0.078639 -0.000976 -0.001009 0.005459 -0.025386 0.013061 0.004673 0.000697 0.008014 -0.025288 0.000313 0.000069 0.002305 0.000347 -0.000238 -0.000025 0.002453 -0.015597 -0.004951 0.002378 -0.000229 -0.007650 0.008697 -0.004410 0.007258 0.017048 -0.004868 -0.003135 -0.001679 0.010225 0.000026 -0.000039 0.000102 0.015234 -0.012727 0.001722 0.000688 -0.003163 -0.000654 0.000000 0.000506 -0.000579 0.006323 -0.026991 -0.018917 0.005170 0.002262 0.008530 -0.020068 -0.000012 0.000115 0.000037 0.001206 -0.000838 0.000026 -0.002796 -0.017519 -0.018968 0.002767 0.012284 0.008994 -0.000535 0.006792 0.003391 -0.000176 0.004181 0.002964 -0.004632 0.002779 0.002727 0.001816 -0.000287 0.019777 -0.017402 0.000049 -0.001437 -0.001276 0.001368 -0.000063 -0.000733 0.000682 -0.006177 0.002721 -0.004131 -0.003498 0.003913 -0.004609 -0.001066 -0.002490 -0.001811 0.000021 0.000314 0.000850 -0.001299 0.000065 0.002247 0.001788 -0.000114 -0.000977 -0.001003 -0.0092 0.0326 0.9994 0.0557 0.9979 -0.032 0.9984 -0.0554 0.011 -0.265 -0.2634 0.5284 -35.564 -35.345 70.909 -12.69 -12.612 25.302 -11.863 -11.79 23.653 1 C 13 0.9981 -0.0244 0.0563 -0.0612 -0.3368 0.9396 0.004 0.9412 0.3377 -0.0597 0.0193 0.0404 -8.008 2.593 5.415 -2.857 0.925 1.932 -2.671 0.865 1.806 2 C 13 -0.0799 0.8724 -0.4822 -0.0973 0.4746 0.8748 0.992 0.1168 0.0469 -0.0576 -0.0516 0.1093 -7.731 -6.931 14.662 -2.759 -2.473 5.232 -2.579 -2.312 4.891 3 C 13 -0.1156 -0.4056 0.9067 0.0355 0.9106 0.4119 0.9927 -0.0798 0.0909 -0.0639 -0.0607 0.1246 -8.574 -8.148 16.722 -3.059 -2.907 5.967 -2.86 -2.718 5.578 4 C 13 0.9963 -0.0589 0.0633 -0.084 -0.4874 0.8691 0.0204 0.8712 0.4906 -0.0555 0.0232 0.0323 -7.446 3.112 4.333 -2.657 1.111 1.546 -2.484 1.038 1.445 5 C 13 0.9959 -0.0651 0.0633 0.0867 0.8892 -0.4493 -0.0271 0.4529 0.8911 -0.0337 0.0134 0.0203 -4.518 1.799 2.719 -1.612 0.642 0.97 -1.507 0.6 0.907 6 C 13 0.0348 0.9162 0.3992 0.9866 -0.0952 0.1326 -0.1595 -0.3892 0.9072 -0.0049 -0.0033 0.0082 -2.61 -1.749 4.359 -0.931 -0.624 1.555 -0.871 -0.583 1.454 7 H 1 0.1004 0.7837 -0.613 0.0151 0.6149 0.7885 0.9948 -0.0884 0.0498 -0.0707 -0.0631 0.1338 -9.483 -8.465 17.948 -3.384 -3.02 6.404 -3.163 -2.824 5.987 8 C 13 0.9978 -0.05 0.0441 -0.0629 -0.4859 0.8718 0.0221 0.8726 0.4879 -0.0028 -0.0018 0.0046 -1.487 -0.964 2.451 -0.531 -0.344 0.875 -0.496 -0.322 0.818 9 H 1 0.9997 -0.0182 0.0179 0.0254 0.7789 -0.6266 -0.0025 0.6268 0.7792 -0.0024 -6.0E-4 0.0031 -1.292 -0.346 1.637 -0.461 -0.123 0.584 -0.431 -0.115 0.546 10 H 1 0.748 0.6637 0.0016 -0.663 0.7471 0.0475 0.0303 -0.0366 0.9989 -0.0445 0.0193 0.0252 -5.973 2.587 3.386 -2.131 0.923 1.208 -1.992 0.863 1.129 11 C 13 -0.5041 0.6381 -0.582 -0.5231 0.3106 0.7937 0.6872 0.7046 0.1772 -0.0508 -0.0446 0.0954 -6.815 -5.985 12.801 -2.432 -2.136 4.568 -2.273 -1.997 4.27 12 C 13 -0.5039 0.6223 0.5991 0.523 -0.3322 0.785 0.6875 0.7088 -0.158 -0.049 -0.0428 0.0918 -6.577 -5.737 12.314 -2.347 -2.047 4.394 -2.194 -1.914 4.108 13 C 13 0.8299 0.5574 -0.0226 -0.5484 0.8225 0.1506 0.1025 -0.1126 0.9883 -0.0411 0.0174 0.0236 -5.509 2.34 3.169 -1.966 0.835 1.131 -1.838 0.781 1.057 14 C 13 0.8993 0.4373 0.0049 -0.0841 0.1621 0.9832 -0.4292 0.8846 -0.1825 -0.0041 -0.0024 0.0065 -2.171 -1.283 3.454 -0.775 -0.458 1.233 -0.724 -0.428 1.152 15 H 1 0.8389 0.5419 0.052 -0.5345 0.838 -0.1098 -0.1031 0.0643 0.9926 -0.0411 0.0176 0.0235 -5.511 2.36 3.151 -1.967 0.842 1.125 -1.838 0.787 1.051 16 C 13 0.9005 0.4349 -0.0026 0.0807 -0.161 0.9836 -0.4274 0.8859 0.1801 -0.0041 -0.0022 0.0063 -2.183 -1.192 3.374 -0.779 -0.425 1.204 -0.728 -0.397 1.126 17 H 1 -0.5385 0.8426 0.0101 0.0056 -0.0084 0.9999 0.8426 0.5385 -2.0E-4 -0.0595 -0.0543 0.1138 -7.988 -7.281 15.268 -2.85 -2.598 5.448 -2.664 -2.429 5.093 18 C 13 0.7935 0.6085 0.0107 -0.5747 0.7435 0.342 0.2001 -0.2775 0.9396 -0.0021 -4.0E-4 0.0024 -1.098 -0.19 1.288 -0.392 -0.068 0.46 -0.366 -0.063 0.43 19 H 1 0.7842 0.6204 0.0076 -0.5785 0.7356 -0.3524 -0.2242 0.272 0.9358 -0.0021 -3.0E-4 0.0024 -1.099 -0.174 1.273 -0.392 -0.062 0.454 -0.367 -0.058 0.425 20 H 1 0.9944 -0.0626 -0.0854 0.1001 0.2939 0.9506 0.0345 0.9538 -0.2985 -0.0581 0.0189 0.0392 -7.79 2.536 5.254 -2.78 0.905 1.875 -2.599 0.846 1.753 21 C 13 0.1907 0.3565 0.9146 0.0766 0.9235 -0.3759 0.9787 -0.1418 -0.1488 -0.0627 -0.0593 0.122 -8.413 -7.959 16.372 -3.002 -2.84 5.842 -2.806 -2.655 5.461 22 C 13 -0.0104 0.8617 0.5073 0.1474 -0.5004 0.8531 0.989 0.0837 -0.1218 -0.0563 -0.0505 0.1068 -7.551 -6.775 14.325 -2.694 -2.417 5.112 -2.519 -2.26 4.778 23 C 13 0.9867 -0.1139 -0.1162 0.1568 0.8567 0.4914 0.0436 -0.5031 0.8631 -0.0308 0.012 0.0188 -4.138 1.616 2.521 -1.476 0.577 0.9 -1.38 0.539 0.841 24 C 13 0.0854 0.9299 -0.3578 0.973 -0.1551 -0.171 0.2145 0.3335 0.918 -0.0047 -0.0033 0.008 -2.498 -1.758 4.256 -0.891 -0.627 1.519 -0.833 -0.587 1.42 25 H 1 0.9883 -0.1013 -0.1142 0.1478 0.4483 0.8816 0.0381 0.8882 -0.458 -0.0544 0.0226 0.0318 -7.295 3.034 4.261 -2.603 1.083 1.52 -2.433 1.012 1.421 26 C 13 0.1636 0.7514 0.6393 -0.0057 -0.6473 0.7623 0.9865 -0.1284 -0.1016 -0.0691 -0.0617 0.1308 -9.274 -8.275 17.548 -3.309 -2.953 6.262 -3.093 -2.76 5.853 27 C 13 0.9912 -0.0913 -0.0955 0.1261 0.4379 0.8901 0.0394 0.8944 -0.4456 -0.0028 -0.0017 0.0045 -1.474 -0.924 2.398 -0.526 -0.33 0.856 -0.492 -0.308 0.8 28 H 1 0.9974 -0.0473 -0.055 0.0722 0.7134 0.697 0.0063 -0.6991 0.715 -0.0024 -6.0E-4 0.003 -1.282 -0.323 1.605 -0.458 -0.115 0.573 -0.428 -0.108 0.535 29 H 1 -0.6239 0.7815 0.0017 -0.0298 -0.026 0.9992 0.7809 0.6234 0.0396 -0.0028 9.0E-4 0.0019 -0.375 0.116 0.259 -0.134 0.041 0.092 -0.125 0.039 0.086 30 C 13 -0.2805 0.9598 0.0111 0.8648 0.2578 -0.431 0.4165 0.1113 0.9023 -0.0016 -8.0E-4 0.0024 -0.832 -0.438 1.27 -0.297 -0.156 0.453 -0.278 -0.146 0.424 31 H 1 0.9152 -0.209 0.3446 0.2914 0.9338 -0.2076 -0.2784 0.2904 0.9155 -0.0011 -0.001 0.0021 -0.598 -0.547 1.145 -0.213 -0.195 0.408 -0.199 -0.182 0.382 32 H 1 0.9994 0.0333 0.0056 -0.0324 0.8986 0.4375 0.0095 -0.4375 0.8992 -0.0013 -0.001 0.0023 -0.709 -0.526 1.235 -0.253 -0.188 0.441 -0.237 -0.176 0.412 33 H 1 0.6342 -0.5935 0.4955 0.1313 0.7143 0.6874 0.7619 0.3709 -0.5309 -0.0036 -4.0E-4 0.004 -0.139 -0.016 0.155 -0.05 -0.006 0.055 -0.046 -0.005 0.052 34 N 14 0.0331 -0.5724 0.8193 0.1388 0.8144 0.5634 0.9898 -0.095 -0.1064 -0.0562 -0.0549 0.1111 4.064 3.976 -8.04 1.45 1.419 -2.869 1.355 1.326 -2.682 35 O 17 0.1098 -0.5274 0.8425 0.1171 0.8486 0.516 0.987 -0.042 -0.1549 -0.0424 -0.0402 0.0825 3.067 2.905 -5.972 1.094 1.037 -2.131 1.023 0.969 -1.992 36 O 17 0.6335 -0.5439 -0.5503 0.0596 0.7434 -0.6661 0.7714 0.3892 0.5034 -0.0035 -4.0E-4 0.0039 -0.137 -0.014 0.151 -0.049 -0.005 0.054 -0.046 -0.005 0.05 37 N 14 -0.0818 0.5009 0.8616 0.0502 0.8655 -0.4984 0.9954 -0.0025 0.096 -0.0438 -0.0416 0.0854 3.169 3.01 -6.179 1.131 1.074 -2.205 1.057 1.004 -2.061 38 O 17 4.64365628e-02 -9.77122817e-02 4.98516117e+00 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 6 6 6 6 6 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 6 1 1 6 1 1 1 7 8 8 7 8 8 0.001793571 0.000304213 0.013818967 0.010323129 -0.003004997 -0.003761627 -0.031765961 0.021135444 -0.008694516 -0.000748634 0.010670486 0.015007307 0.001554466 0.005687142 -0.005909873 -0.000800226 -0.000148904 -0.001154801 -0.000242245 -0.001223632 0.000227833 0.003632862 0.002275819 0.002168202 -0.002705259 -0.000232148 -0.001159788 0.000361678 0.000381537 0.000379622 0.000451544 -0.000345555 -0.004651270 0.001223872 0.001309377 -0.002830367 -0.001303103 -0.001830571 -0.001342140 -0.000077396 -0.000316155 0.000222476 -0.000613708 -0.000455750 0.000224143 0.000492889 -0.000569023 -0.000567200 0.000738268 0.000640881 0.000423762 -0.000499874 0.001339108 0.000174813 0.000225636 -0.000039077 -0.000171882 -0.000017784 -0.000003999 -0.000069166 -0.012972105 0.006709218 -0.002903297 -0.000314523 -0.011422323 0.014520104 0.034054561 -0.023483655 -0.006126776 0.000807347 0.000220133 -0.001301278 0.000299686 0.001065528 0.000558520 -0.002488085 -0.005655134 -0.006586066 -0.004157695 -0.002373675 0.002395398 0.002925802 0.000189090 -0.001395622 -0.000209069 -0.000391921 0.000355684 -0.000114287 0.001048899 -0.000021400 0.000059626 -0.000572693 -0.000217206 -0.000011168 -0.000534366 -0.000192386 0.000179010 -0.000412049 0.000092549 -0.001042347 0.001454565 -0.002204998 0.000158213 0.000069471 0.001325780 0.000270782 -0.001709270 0.000087863 0.000931313 -0.001235633 -0.002184757 -0.000325000 0.001635682 0.000186141 -0.000075786 -0.000176066 0.001277254 0.034054561 0.006411087 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7704 0.7702 0.7703 0.7701 0.7702 0.7703 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 0.7702 open 1 1 1 -1180.22477605013 -1180.22478651045 -0.000010460324 -1180.22478662895 -0.000000118502 -1180.22478662968 -0.000000000732 -1180.22478663134 -0.000000001657 -1180.22478663131 0.000000000030 -1180.22478663129 0.000000000019 -1180.22478663 7 0.7702 1.169344976699e+03 -6.905826077021e+03 2.475715437625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 797956 IEndB= 797956 NGot= 5502926848 MDV= 5502565533 LenX= 5502565533 LenY= 5502392036 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7702 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05507 -0.01899 0.00944 0.01417 -0.00948 -0.00751 -0.00203 0.01420 0.00073 0.00041 -0.01772 0.01586 0.01611 -0.00679 -0.00145 -0.00687 -0.00147 0.01214 0.00078 0.00079 -0.01897 0.01416 0.00942 -0.00751 -0.00203 -0.00947 0.01419 0.00073 0.00041 -0.00305 0.00360 0.00108 0.00074 -0.00505 0.00367 0.00244 -0.00505 0.00244 0.00367 61.90487 -21.34291 10.61328 15.92424 -10.65762 -8.44275 -9.08193 15.96019 3.28338 1.85485 -19.91855 17.83124 18.10915 -7.63335 -6.45986 -7.72536 -6.58024 13.64666 3.49478 3.54686 -21.32751 15.91311 10.59483 -8.44076 -9.07887 -10.65035 15.94825 3.28145 1.85275 -3.42730 16.09308 4.84635 3.31744 -1.63120 -2.22561 -1.47733 -1.63199 -1.47880 -2.22625 22.08920 -7.61568 3.78708 5.68217 -3.80291 -3.01258 -3.24066 5.69499 1.17159 0.66185 -7.10743 6.36263 6.46179 -2.72377 -2.30504 -2.75660 -2.34799 4.86947 1.24702 1.26561 -7.61019 5.67819 3.78050 -3.01187 -3.23957 -3.80031 5.69073 1.17090 0.66111 -1.22294 5.74241 1.72930 1.18374 -0.58205 -0.79415 -0.52715 -0.58233 -0.52767 -0.79438 20.64924 -7.11923 3.54021 5.31176 -3.55500 -2.81620 -3.02940 5.32375 1.09522 0.61871 -6.64411 5.94786 6.04056 -2.54621 -2.15478 -2.57690 -2.19493 4.55203 1.16573 1.18311 -7.11409 5.30804 3.53406 -2.81553 -3.02839 -3.55257 5.31977 1.09457 0.61801 -1.14322 5.36807 1.61657 1.10658 -0.54411 -0.74238 -0.49279 -0.54437 -0.49327 -0.74260 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 0.516142 -0.056684 0.101954 0.125308 -0.050421 -0.027236 -0.003293 0.131694 -0.002720 -0.002478 -0.010903 0.005818 0.006770 -0.018003 -0.001371 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0.70955 0.72759 0.73183 0.73988 0.75128 0.75188 0.76496 0.77017 0.78341 0.78768 0.79440 0.79618 0.79847 0.81145 0.81492 0.81765 0.83155 0.83854 0.84627 0.85518 0.85857 0.87249 0.87376 0.89188 0.89938 0.90265 0.90475 0.90831 0.92422 0.93668 0.93975 0.94822 0.95071 0.96078 0.97129 0.97261 0.97599 0.97845 0.99063 0.99237 0.99449 0.99548 0.99920 1.01040 1.02886 1.05710 1.06832 1.06982 1.08901 1.09673 1.10519 1.13431 1.13790 1.15224 1.16061 1.17685 1.18477 1.19247 1.20222 1.22237 1.22794 1.23608 1.24829 1.27283 1.27434 1.28236 1.30077 1.30620 1.32686 1.33087 1.33998 1.35973 1.36900 1.37779 1.38081 1.38811 1.39349 1.42702 1.43038 1.44297 1.44612 1.45065 1.45849 1.46119 1.46233 1.46544 1.47569 1.48856 1.51250 1.51652 1.52697 1.56571 1.57271 1.59613 1.60036 1.64011 1.67015 1.69205 1.69598 1.70680 1.70735 1.72745 1.73843 1.75504 1.75860 1.77164 1.78391 1.78983 1.79013 1.80029 1.80044 1.80374 1.80602 1.83703 1.83789 1.85733 1.86442 1.86788 1.88533 1.89655 1.90091 1.90625 1.90732 1.91405 1.93455 1.93749 1.93781 1.94583 1.95914 1.98339 1.98857 1.99624 1.99791 2.02542 2.04884 2.04990 2.06524 2.06628 2.08618 2.10097 2.11888 2.12595 2.13713 2.13869 2.14207 2.15353 2.17521 2.18226 2.18846 2.20118 2.21101 2.22560 2.22837 2.23649 2.24537 2.25611 2.26131 2.27054 2.30921 2.31829 2.32841 2.34434 2.35000 2.36704 2.39129 2.39711 2.42127 2.44141 2.44766 2.46823 2.48365 2.49189 2.51062 2.53888 2.55224 2.58484 2.58833 2.60366 2.60992 2.61623 2.63476 2.67969 2.68438 2.69413 2.70798 2.71284 2.71926 2.72851 2.75975 2.77308 2.77823 2.79172 2.82160 2.82445 2.87374 2.87793 2.87939 2.88652 2.90808 2.91649 2.94115 2.94588 2.96616 3.04087 3.05665 3.09668 3.14347 3.16204 3.19834 3.31158 3.35346 3.42003 3.50761 3.71237 3.73494 3.90865 3.94010 3.96254 3.97500 4.05487 4.07180 4.07977 4.08356 4.09426 4.11245 4.13693 4.13772 4.14658 4.19797 4.24568 4.28734 4.32766 4.35036 4.39715 4.45520 4.51792 4.66949 4.80616 4.81429 3.96357525e-03 -7.13074033e-02 4.96842615e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0101 -0.1812 12.6285 12.6298 -144.7046 -185.8707 -151.1528 -5.3922 0.1777 -0.3017 15.8714 -25.2946 9.4232 -5.3922 0.1777 -0.3017 -1.2835 -12.1757 274.2525 -0.2762 0.8321 -19.0730 0.5709 5.2337 212.1368 -5.8790 -257.6337 -7536.7036 -8013.2111 -60.5819 0.3861 -123.3756 27.1179 8.6065 -15.7824 -1036.4369 -1410.1229 -3140.8877 9.4401 8.2121 -116.6436 0 -1180.2247866 0.770214 0. 0.750379 4.318E-9 2.029E-6 11.8000279,-18.8059412,7.0059133,-4.0089715,0.1321095,-0.2242913 C01 [X(C20H13N2O4)] 0.0039636 -0.0713074 4.9684261 -0.000000412 -0.000001796 -0.000001918 0.000001095 0.000001630 -0.000000382 0.000000913 0.000002985 -0.000000858 0.000002076 0.000000170 0.000000656 0.000001491 0.000001569 -0.000000508 0.000003817 -0.000000154 -0.000001136 0.000003181 0.000000043 0.000000001 0.000003062 0.000000568 0.000001007 0.000001321 0.000000354 -0.000000013 0.000004143 -0.000000063 -0.000000527 0.000001168 -0.000002419 0.000001987 -0.000001184 0.000001824 0.000001377 0.000000733 0.000003019 -0.000003947 -0.000002712 0.000001573 -0.000002243 -0.000002031 -0.000002362 0.000000010 -0.000001175 0.000003976 0.000004079 0.000000904 0.000000218 0.000000160 0.000003744 -0.000008685 -0.000000822 -0.000001442 -0.000002303 0.000000380 0.000001436 0.000000108 -0.000000526 -0.000000960 -0.000000428 0.000001338 -0.000001804 0.000000340 0.000000920 -0.000001012 -0.000002510 -0.000000701 -0.000003450 0.000000315 -0.000000425 -0.000002928 0.000000173 0.000000164 -0.000001365 -0.000001067 0.000000034 -0.000003015 0.000000473 0.000001560 -0.000001363 0.000000652 0.000000429 -0.000004217 0.000000363 0.000000612 0.000002777 0.000001691 0.000000323 -0.000001551 -0.000000312 -0.000000075 -0.000001186 -0.000002016 0.000000004 0.000000175 -0.000000629 0.000000009 -0.000003789 0.000000881 -0.000000318 -0.000003580 0.000001367 0.000000566 -0.000004571 0.000000070 0.000000709 0.000003178 -0.000000759 -0.000001040 0.000004603 0.000001132 -0.000000642 0.000003930 0.000000011 -0.000000246 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9997;-.019,-1.1667,.1161;-.0123,-.7094,-1.239;-.1105,-2.542,.3872;-.0554,-1.598,-2.2965;-.1484,-3.4433,-.6716;-.1671,-2.9088,1.4055;-.1132,-2.9654,-1.9886;-.053,-1.2728,-3.3295;-.2133,-4.5089,-.4943;-.0032,-.0467,2.4499;-.7538,.8903,3.1963;.7425,-1.0115,3.1638;-.7592,.8545,4.5847;-1.3739,1.6141,2.6776;.7412,-1.028,4.5533;1.3599,-1.7201,2.6215;-.0081,-.0987,5.2921;-1.363,1.5727,5.1336;1.3367,-1.771,5.0775;.0204,1.1589,.1598;.1082,2.5233,.4825;.0214,.7526,-1.2115;.1506,3.4634,-.5418;.1579,2.8521,1.514;.0693,1.6801,-2.2348;.1235,3.0351,-1.876;.0726,1.3935,-3.2791;.2126,4.5218,-.3244;.0125,-.1035,6.7996;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1092;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) 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 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9997;-.019,-1.1667,.1161;-.0123,-.7094,-1.239;-.1105,-2.542,.3872;-.0554,-1.598,-2.2965;-.1484,-3.4433,-.6716;-.1671,-2.9088,1.4055;-.1132,-2.9654,-1.9886;-.053,-1.2728,-3.3295;-.2133,-4.5089,-.4943;-.0032,-.0467,2.4499;-.7538,.8903,3.1963;.7425,-1.0115,3.1638;-.7592,.8545,4.5847;-1.3739,1.6141,2.6776;.7412,-1.028,4.5533;1.3599,-1.7201,2.6215;-.0081,-.0987,5.2921;-1.363,1.5727,5.1336;1.3367,-1.771,5.0775;.0204,1.1589,.1598;.1082,2.5233,.4825;.0214,.7526,-1.2115;.1506,3.4634,-.5418;.1579,2.8521,1.514;.0693,1.6801,-2.2348;.1235,3.0351,-1.876;.0726,1.3935,-3.2791;.2126,4.5218,-.3244;.0125,-.1035,6.7996;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1092;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -5.6000000 -4.5500000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-85740.chk" 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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4477 1.4505 1.4477 1.4303 1.4048 1.382 1.4626 1.391 1.0838 1.4028 1.083 1.4015 1.0822 1.4591 1.4136 1.413 1.3889 1.0851 1.3897 1.085 1.4047 1.087 1.4038 1.0869 1.5076 1.4048 1.4302 1.391 1.0838 1.3819 1.4015 1.0822 1.4028 1.0829 1.4591 1.0982 1.095 1.0945 1.2361 1.2357 1.2357 1.2361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.5618 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3942 122.4608 120.1436 119.5869 120.9903 119.4206 122.6609 118.5679 118.7669 121.0955 121.1217 117.7827 120.8461 119.5518 119.5253 120.8458 119.5879 119.5066 121.2556 119.3319 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.628 107.5784 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1417 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4973 118.195 118.3583 123.4468 118.3488 118.2073 123.4439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 36 179.8998 3.7116 -0.1453 -176.3335 -140.8033 39.0683 39.2504 -140.8779 -176.4652 -0.2316 3.4897 179.7233 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0811 2.1281 -176.9284 0.3239 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.314 -2.7089 -0.8627 179.6702 178.2074 -1.2597 0.9926 -179.7668 -178.582 0.6586 -0.7336 -179.9728 178.742 -0.4973 179.8305 -0.1385 -0.8987 179.1322 179.5629 2.7644 -0.3129 -177.1114 179.7028 2.5272 -0.4214 -177.597 0.8657 -178.6118 177.665 -1.8125 0.6232 -178.9998 177.801 -1.8219 -0.6606 178.1397 178.8165 -2.3833 -0.0809 -178.8779 179.5418 0.7448 -84.1699 34.9318 156.3375 94.5927 -146.3056 -24.8999 177.9996 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8623 179.6522 178.2434 -1.2421 -178.5516 1.0377 0.3073 179.8967 -0.7161 -179.9907 178.7775 -0.497 0.9834 -179.7405 -178.6159 0.6602 179.2965 -0.7349 -0.0081 179.9605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00027 0.00319 0.00327 0.01019 0.01043 0.01296 0.01378 0.01524 0.01659 0.01678 0.01724 0.01727 0.01795 0.01814 0.01929 0.01958 0.02009 0.02024 0.02094 0.02173 0.02185 0.02331 0.02497 0.02538 0.02589 0.02607 0.02644 0.02683 0.02735 0.02884 0.02916 0.03051 0.05794 0.06052 0.11175 0.11221 0.11232 0.11447 0.11473 0.11912 0.11917 0.12192 0.12319 0.12342 0.12489 0.12605 0.13251 0.14761 0.15167 0.15760 0.16789 0.17295 0.17404 0.17592 0.18342 0.18594 0.18944 0.19310 0.19884 0.20077 0.20165 0.21665 0.22534 0.22833 0.23065 0.24491 0.24755 0.26876 0.28289 0.29678 0.30181 0.31392 0.31585 0.33325 0.33596 0.34122 0.34549 0.34873 0.35668 0.35921 0.36135 0.36171 0.36262 0.36548 0.36666 0.36885 0.37039 0.37237 0.38744 0.39173 0.39579 0.39836 0.40370 0.41477 0.42037 0.42909 0.44365 0.45072 0.45259 0.45788 0.46329 0.46424 0.46577 0.46643 0.50948 0.51726 0.51851 0.58014 0.58027 0.74695 0.74988 Angle between quadratic step and forces= 83.85 degrees. 1 2 0.00010924 0.00000002 0.00000002 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 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 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 2.73569 2.74103 2.73573 2.70281 2.65464 2.61154 2.76388 2.62857 2.04800 2.65091 2.04649 2.64843 2.04513 2.75727 2.67137 2.67015 2.62467 2.05048 2.62609 2.05041 2.65449 2.05417 2.65287 2.05401 2.84892 2.65466 2.70271 2.62867 2.04813 2.61149 2.64841 2.04513 2.65084 2.04644 2.75726 2.07528 2.06927 2.06825 2.33589 2.33513 2.33508 2.33586 2.20892 1.86618 2.20808 1.90178 2.28955 2.09004 2.11680 1.87745 2.28879 2.08195 2.11301 2.08811 2.04892 2.13734 2.09690 2.08719 2.11168 2.08428 2.14084 2.06940 2.07287 2.11351 2.11397 2.05570 2.10916 2.08657 2.08611 2.10916 2.08720 2.08578 2.11631 2.08274 2.08411 2.11635 2.08261 2.08420 2.05958 2.10947 2.11394 2.28981 1.90171 2.08989 2.08199 2.11318 2.08790 1.87760 2.28857 2.11689 2.08728 2.11157 2.08429 2.04907 2.13723 2.09687 2.14062 2.07322 2.06927 1.93064 1.94438 1.94677 1.87057 1.87475 1.89363 2.06289 2.06574 2.15455 2.06558 2.06311 2.15450 3.13984 0.06478 -0.00254 -3.07760 -2.45748 0.68187 0.68505 -2.45878 -3.07990 -0.00404 0.06091 3.13676 -3.11684 0.00797 -0.03291 3.09190 3.10625 -0.01887 0.03714 -3.08798 0.00565 3.13964 -3.11469 0.01929 -0.01038 3.11336 3.11217 -0.04728 -0.01506 3.13584 3.11031 -0.02199 0.01732 -3.13752 -3.11684 0.01150 -0.01280 -3.14112 3.11964 -0.00868 3.13863 -0.00242 -0.01569 3.12645 3.13396 0.04825 -0.00546 -3.09118 3.13641 0.04411 -0.00736 -3.09965 0.01511 -3.11736 3.10084 -0.03163 0.01088 -3.12414 3.10321 -0.03180 -0.01153 3.10912 3.12094 -0.04160 -0.00141 -3.12201 3.13360 0.01300 -1.46904 0.60967 2.72860 1.65095 -2.55351 -0.43459 3.10668 -0.01907 0.03670 -3.08905 0.00891 -3.11695 3.09354 -0.03232 -0.01505 3.13552 3.11093 -0.02168 -3.11631 0.01811 0.00536 3.13979 -0.01250 -3.14143 3.12026 -0.00867 0.01716 -3.13706 -3.11744 0.01152 3.12931 -0.01283 -0.00014 3.14090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 0.00014 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00047 0.00045 0.00044 0.00046 0.00045 0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 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 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 0.00014 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00047 0.00045 0.00044 0.00046 0.00045 0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 0.00009 2.73569 2.74103 2.73573 2.70281 2.65464 2.61154 2.76387 2.62857 2.04800 2.65091 2.04649 2.64843 2.04513 2.75727 2.67138 2.67014 2.62466 2.05048 2.62611 2.05041 2.65451 2.05417 2.65285 2.05401 2.84892 2.65466 2.70271 2.62867 2.04813 2.61149 2.64841 2.04513 2.65084 2.04644 2.75727 2.07528 2.06928 2.06825 2.33589 2.33513 2.33508 2.33586 2.20892 1.86618 2.20808 1.90178 2.28954 2.09005 2.11680 1.87744 2.28879 2.08195 2.11301 2.08811 2.04891 2.13735 2.09690 2.08718 2.11168 2.08428 2.14084 2.06940 2.07287 2.11351 2.11397 2.05570 2.10916 2.08657 2.08612 2.10916 2.08721 2.08578 2.11631 2.08274 2.08410 2.11635 2.08261 2.08421 2.05958 2.10944 2.11397 2.28981 1.90171 2.08989 2.08199 2.11319 2.08790 1.87760 2.28857 2.11689 2.08728 2.11157 2.08430 2.04906 2.13723 2.09687 2.14063 2.07322 2.06927 1.93065 1.94436 1.94678 1.87056 1.87477 1.89362 2.06289 2.06574 2.15455 2.06558 2.06311 2.15450 3.13986 0.06479 -0.00254 -3.07761 -2.45750 0.68186 0.68505 -2.45877 -3.07989 -0.00404 0.06090 3.13675 -3.11685 0.00796 -0.03292 3.09190 3.10626 -0.01887 0.03714 -3.08799 0.00566 3.13964 -3.11469 0.01929 -0.01037 3.11337 3.11218 -0.04727 -0.01505 3.13584 3.11032 -0.02197 0.01732 -3.13753 -3.11685 0.01149 -0.01281 -3.14112 3.11964 -0.00868 3.13877 -0.00228 -0.01555 3.12659 3.13397 0.04827 -0.00546 -3.09116 3.13640 0.04408 -0.00735 -3.09967 0.01511 -3.11736 3.10082 -0.03165 0.01088 -3.12415 3.10323 -0.03179 -0.01153 3.10912 3.12093 -0.04161 -0.00141 -3.12200 3.13361 0.01302 -1.46857 0.61013 2.72904 1.65142 -2.55307 -0.43416 3.10668 -0.01908 0.03670 -3.08906 0.00890 -3.11696 3.09353 -0.03232 -0.01504 3.13552 3.11095 -0.02167 -3.11630 0.01812 0.00537 3.13979 -0.01250 -3.14143 3.12026 -0.00867 0.01716 -3.13707 -3.11744 0.01152 3.12941 -0.01273 -0.00005 3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000829 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.324759e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 8 11 11 12 12 13 13 14 14 16 16 18 21 21 22 22 23 24 24 26 26 27 30 30 30 34 34 37 37 2 11 21 3 4 5 23 6 7 8 9 8 10 37 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 35 36 38 39 1.4477 1.4505 1.4477 1.4303 1.4048 1.382 1.4626 1.391 1.0838 1.4028 1.083 1.4015 1.0822 1.4591 1.4136 1.413 1.3889 1.0851 1.3897 1.085 1.4047 1.087 1.4038 1.0869 1.5076 1.4048 1.4302 1.391 1.0838 1.3819 1.4015 1.0822 1.4028 1.0829 1.4591 1.0982 1.095 1.0945 1.2361 1.2357 1.2357 1.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 5 5 6 1 1 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 1 1 22 21 21 24 3 3 21 22 22 27 23 23 27 24 24 26 18 18 18 31 31 32 27 27 35 8 8 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 30 30 30 30 30 30 34 34 34 37 37 37 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 37 37 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 30 30 22 23 23 24 25 25 21 26 26 27 29 29 27 28 28 26 34 34 31 32 33 32 33 33 35 36 36 38 39 39 126.5618 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3942 122.4608 120.1436 119.5869 120.9903 119.4206 122.6609 118.5679 118.7669 121.0955 121.1217 117.7827 120.8461 119.5518 119.5253 120.8458 119.5879 119.5066 121.2556 119.3319 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.628 107.5784 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1417 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4973 118.195 118.3583 123.4468 118.3488 118.2073 123.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 21 2 2 21 21 2 2 11 11 1 1 4 4 1 1 3 3 2 2 23 23 2 2 5 5 2 2 7 7 3 3 9 9 4 4 10 10 5 5 6 6 1 1 13 13 1 1 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 14 14 14 16 16 16 1 1 23 23 1 1 22 22 21 21 25 25 3 3 21 21 22 22 29 29 23 23 28 28 24 24 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 2 2 2 2 11 11 11 11 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 23 23 23 23 6 6 6 6 8 8 8 8 8 8 8 8 37 37 37 37 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 30 30 30 30 30 30 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 34 34 34 3 4 3 4 12 13 12 13 22 23 22 23 5 23 5 23 6 7 6 7 8 9 8 9 21 26 21 26 8 10 8 10 6 37 6 37 5 37 5 37 38 39 38 39 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 30 16 30 14 30 14 30 31 32 33 31 32 33 24 25 24 25 3 26 3 26 27 29 27 29 27 28 27 28 26 34 26 34 24 34 24 34 35 36 35 179.8998 3.7116 -0.1453 -176.3335 -140.8033 39.0683 39.2504 -140.8779 -176.4652 -0.2316 3.4897 179.7233 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0811 2.1281 -176.9284 0.3239 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.314 -2.7089 -0.8627 179.6702 178.2074 -1.2597 0.9926 -179.7668 -178.582 0.6586 -0.7336 -179.9728 178.742 -0.4973 179.8305 -0.1385 -0.8987 179.1322 179.5629 2.7644 -0.3129 -177.1114 179.7028 2.5272 -0.4214 -177.597 0.8657 -178.6118 177.665 -1.8125 0.6232 -178.9998 177.801 -1.8219 -0.6606 178.1397 178.8165 -2.3833 -0.0809 -178.8779 179.5418 0.7448 -84.1699 34.9318 156.3375 94.5927 -146.3056 -24.8999 177.9996 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8623 179.6522 178.2434 -1.2421 -178.5516 1.0377 0.3073 179.8967 -0.7161 -179.9907 178.7775 -0.497 0.9834 -179.7405 -178.6159 0.6602 179.2965 -0.7349 -0.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384137409 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.447667 0.000000 2.342463 1.430263 0.000000 2.597541 1.404773 2.452156 0.000000 3.654842 2.451175 1.381967 2.845505 0.000000 3.812218 2.412457 2.795467 1.390981 2.460486 0.000000 2.921752 2.172362 3.443082 1.083753 3.928812 2.144851 0.000000 4.197304 2.770215 2.379419 2.413307 1.402799 1.401489 3.395028 0.000000 4.507093 3.447427 2.165446 3.927915 1.082957 3.432848 5.010950 2.160185 0.000000 4.735655 3.403030 3.877039 2.157841 3.427283 1.082238 2.484310 2.150700 4.305399 0.000000 1.450490 2.588696 3.748030 3.239268 4.993822 4.615379 3.051083 5.313349 5.908275 5.350130 0.000000 2.494041 3.776046 4.772911 4.481693 6.070439 5.840124 4.240797 6.493076 6.910549 6.562334 1.413627 0.000000 2.493806 3.145162 4.477224 3.283136 5.549366 4.627848 2.741939 5.576456 6.547024 5.150391 1.412984 2.420113 0.000000 3.767203 4.959968 6.076134 5.438370 7.339028 6.817084 4.961874 7.630038 8.225483 7.406778 2.437382 1.388914 2.784993 0.000000 2.714850 4.016164 4.753148 4.910710 6.066105 6.188345 4.850852 6.658406 6.794402 6.992753 2.165357 1.085069 3.407241 2.142859 0.000000 3.767643 4.503997 5.849846 4.513763 6.919558 5.824523 3.777733 6.876114 7.926525 6.205379 2.437473 2.785036 1.389669 2.407446 3.869413 0.000000 2.715270 2.912849 4.219988 2.798147 5.119125 4.011106 2.285451 4.997433 6.132790 4.467759 2.165135 3.407682 1.085031 3.869521 4.312025 2.143306 0.000000 4.293141 5.285042 6.559636 5.480712 7.735488 6.839002 4.798722 7.825493 8.701311 7.278384 2.842651 2.434509 2.434446 1.404697 3.410970 1.403836 3.410634 0.000000 4.634699 5.872406 6.902325 6.405243 8.183464 7.767558 5.950815 8.537072 9.024192 8.365423 3.416602 2.142401 3.871866 1.087021 2.456327 3.395237 4.956504 2.157413 0.000000 4.635046 5.178628 6.545615 4.968622 7.506275 6.168803 4.127879 7.311558 8.535626 6.398725 3.416500 3.871903 2.142933 3.395395 4.956345 1.086936 2.456599 2.156627 4.297856 0.000000 1.447685 2.326314 2.334128 3.710183 3.693198 4.679667 4.258221 4.652207 4.253665 5.710167 2.588166 3.145051 3.775670 4.503322 2.913855 4.960308 4.017786 5.284186 5.179096 5.873664 0.000000 2.597723 3.710302 3.664438 5.070914 4.973387 6.082536 5.516769 6.023343 5.382123 7.106960 3.238532 3.282364 4.481791 4.512788 2.800329 5.439092 4.914103 5.479109 4.969950 6.408099 1.404788 0.000000 2.342381 2.334038 1.462583 3.664373 2.590063 4.233817 4.504369 3.800680 2.931492 5.315298 3.747712 4.477485 4.772274 5.849378 4.220658 6.076285 4.753670 6.559117 6.545872 6.902830 1.430212 2.452019 0.000000 3.812399 4.679740 4.233787 6.082521 5.360929 6.914385 6.670687 6.594879 5.499482 7.980781 4.614714 4.627312 5.840145 5.823715 4.013622 6.817793 6.191797 6.837317 6.170574 7.770633 2.412544 1.391031 2.795341 0.000000 2.922249 4.258700 4.504728 5.517129 5.862552 6.671043 5.771086 6.795992 6.365462 7.639112 3.050449 2.740381 4.241626 3.776336 2.287643 4.963146 4.855579 4.796758 4.129312 5.954911 2.172540 1.083826 3.443121 2.144830 0.000000 3.654786 3.693072 2.589912 4.973287 3.281026 5.360920 5.862168 4.655542 3.151620 6.435256 4.993373 5.549536 6.069791 6.919059 5.120430 7.339179 6.067176 7.734614 7.507028 8.184462 2.451170 2.845364 1.381943 2.460301 3.928759 0.000000 4.197521 4.652296 3.800670 6.023386 4.655573 6.594951 6.795726 6.006182 4.549903 7.676858 5.312919 5.576474 6.492864 6.875641 4.999672 7.630590 6.660923 7.824278 7.313128 8.539357 2.770440 2.413410 2.379477 1.401478 3.395101 1.402763 0.000000 4.506895 4.253347 2.931110 5.381867 3.151376 5.499323 6.364974 4.549723 2.669753 6.532663 5.907812 6.547255 6.909698 7.926036 6.133802 8.225452 6.794815 8.700535 8.536162 9.024687 3.447338 3.927755 2.165335 3.432677 5.010884 1.082930 2.160111 0.000000 4.735812 5.710248 5.315282 7.106946 6.435289 7.980794 7.638735 7.676814 6.532847 9.042336 5.349315 5.149431 6.562500 6.204287 4.470376 7.407575 6.996892 7.276221 6.400743 8.369209 3.403065 2.157822 3.876921 1.082237 2.484099 3.427150 2.150696 4.305312 0.000000 5.800467 6.767544 8.061422 6.861442 9.218296 8.185254 6.082586 9.243299 10.196533 8.524039 4.350006 3.815558 3.817914 2.533522 4.675731 2.535983 4.678141 1.507583 2.734401 2.738553 6.758660 6.842087 8.056625 8.163204 6.057523 9.208885 9.226461 10.189418 8.496149 0.000000 6.256792 7.322956 8.554524 7.535867 9.762052 8.879561 6.822135 9.876920 10.705474 9.272707 4.833922 4.269532 4.328390 3.016003 5.081874 3.092277 5.151433 2.155181 3.101881 3.224622 7.078975 6.995273 8.423527 8.254422 6.122952 9.499322 9.395985 10.509560 8.480699 1.098191 0.000000 6.290349 7.287306 8.552950 7.403053 9.719373 8.721578 6.632539 9.766197 10.682872 9.060426 4.863862 4.081799 4.554328 2.717185 4.770753 3.384362 5.488085 2.162593 2.527415 3.699534 7.185718 7.201148 8.499650 8.488116 6.386075 9.618919 9.583613 10.610669 8.769389 1.095013 1.765021 0.000000 6.292857 7.084961 8.447186 6.970783 9.510413 8.221121 6.083566 9.380527 10.530819 8.428255 4.866128 4.578374 4.059560 3.414102 5.515750 2.684113 4.743479 2.163879 3.742871 2.466796 7.390283 7.625382 8.609695 8.978623 6.916257 9.830467 9.966327 10.766457 9.383478 1.094470 1.767306 1.776897 0.000000 5.654717 6.035230 5.043287 7.375531 5.674890 7.821310 8.197452 7.071094 5.328170 8.895466 6.761143 6.953983 7.938589 8.219019 6.305939 9.059247 8.089766 9.210741 8.575586 9.965434 4.229434 3.739216 3.712108 2.462209 4.605286 2.460428 1.459080 2.666561 2.657085 10.580682 10.696815 10.910369 11.355345 0.000000 6.289972 6.406525 5.218544 7.653605 5.552248 7.884404 8.571930 6.948116 4.984352 8.927616 7.528722 7.860800 8.656037 9.176872 7.248045 9.860126 8.691293 10.120862 9.593657 10.729597 4.942416 4.727107 4.097009 3.571979 5.678895 2.717494 2.315412 2.401759 3.885173 11.535913 11.705035 11.888868 12.256898 1.236099 0.000000 6.377459 6.958636 6.100003 8.337401 6.839634 8.894832 9.085139 8.224724 6.546100 9.975401 7.317369 7.317524 8.522085 8.481577 6.604357 9.530154 8.776581 9.537941 8.713078 10.461558 4.930351 4.114950 4.695464 2.724585 4.765491 3.572140 2.317032 3.894754 2.398253 10.822626 10.844094 11.105292 11.670520 1.235697 2.176838 0.000000 5.654521 4.229209 3.712149 3.738964 2.460554 2.461967 4.605056 1.459082 2.666791 2.656676 6.761551 7.938743 6.953914 9.058594 8.087020 8.219379 6.303466 9.212000 9.962786 8.573630 6.035268 7.375631 5.043507 7.821439 8.197823 5.675154 7.071341 5.328360 8.895640 10.600054 11.257594 11.122218 10.672699 7.970660 7.647397 9.174751 0.000000 6.376872 4.929786 4.695283 4.114318 3.572139 2.724002 4.764918 2.316898 3.894934 2.397443 7.317459 8.521897 7.316988 9.529139 8.773146 8.481357 6.600561 9.539087 10.458106 8.709845 6.958346 8.337188 6.099969 8.894710 9.085175 6.839716 8.224785 6.546178 9.975317 10.846809 11.558391 11.375188 10.799407 9.174629 8.878676 10.369031 1.235671 0.000000 6.290222 4.942559 4.097425 4.727102 2.717903 3.571887 5.678824 2.315549 2.402320 3.884773 7.529421 8.656502 7.861110 9.859760 8.689179 9.177655 7.246677 10.122210 10.727530 9.592598 6.407071 7.654228 5.219284 7.885076 8.572795 5.553082 6.948901 4.985137 8.928357 11.552162 12.168135 12.063294 11.694514 7.647905 7.146042 8.879247 1.236085 2.176774 0.000000 0.1918756 0.1524236 0.0860670 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1180.22478663129 -1180.22478663 1 0.7702 1.169344978017e+03 -6.905826080750e+03 2.475715440037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 797956 IEndB= 797956 NGot= 5502926848 MDV= 5502565533 LenX= 5502565533 LenY= 5502392036 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7702 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925622 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.84D-14 1.00D-09 XBig12= 1.70D+03 2.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.84D-14 1.00D-09 XBig12= 3.72D+02 4.53D+00. 117 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 5.07D+00 4.71D-01. 117 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 1.43D-01 7.15D-02. 117 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 1.24D-03 5.15D-03. 117 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 5.35D-06 2.59D-04. 98 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 2.56D-08 1.52D-05. 32 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 9.77D-11 8.62D-07. 3 vectors produced by pass 8 Test12= 5.84D-14 1.00D-09 XBig12= 4.50D-13 5.46D-08. 2 vectors produced by pass 9 Test12= 5.84D-14 1.00D-09 XBig12= 3.56D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-13 Solved reduced A of dimension 837 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 427.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.473 -12.101 550.243 -0.154 0.276 607.912 162.972 -19.362 657.981 -0.534 0.804 677.718 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.05507 -0.01899 0.00944 0.01417 -0.00948 -0.00751 -0.00203 0.01420 0.00073 0.00041 -0.01772 0.01586 0.01611 -0.00679 -0.00145 -0.00687 -0.00147 0.01214 0.00078 0.00079 -0.01897 0.01416 0.00942 -0.00751 -0.00203 -0.00947 0.01419 0.00073 0.00041 -0.00305 0.00360 0.00108 0.00074 -0.00505 0.00367 0.00244 -0.00505 0.00244 0.00367 61.90490 -21.34293 10.61329 15.92426 -10.65764 -8.44277 -9.08193 15.96021 3.28338 1.85486 -19.91848 17.83154 18.10867 -7.63338 -6.46009 -7.72515 -6.57992 13.64655 3.49477 3.54680 -21.32754 15.91314 10.59485 -8.44078 -9.07890 -10.65037 15.94828 3.28146 1.85276 -3.42727 16.09307 4.84605 3.31766 -1.63120 -2.22561 -1.47733 -1.63199 -1.47879 -2.22624 22.08921 -7.61569 3.78709 5.68217 -3.80291 -3.01259 -3.24066 5.69500 1.17159 0.66186 -7.10741 6.36274 6.46162 -2.72378 -2.30512 -2.75653 -2.34788 4.86943 1.24702 1.26559 -7.61020 5.67821 3.78051 -3.01188 -3.23958 -3.80032 5.69074 1.17091 0.66111 -1.22294 5.74241 1.72919 1.18382 -0.58205 -0.79415 -0.52715 -0.58233 -0.52767 -0.79438 20.64925 -7.11923 3.54021 5.31176 -3.55501 -2.81620 -3.02941 5.32375 1.09522 0.61871 -6.64409 5.94796 6.04040 -2.54622 -2.15485 -2.57683 -2.19483 4.55200 1.16573 1.18308 -7.11410 5.30805 3.53406 -2.81554 -3.02839 -3.55258 5.31978 1.09458 0.61801 -1.14321 5.36807 1.61647 1.10665 -0.54411 -0.74238 -0.49279 -0.54437 -0.49327 -0.74259 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 0.516142 -0.056684 0.101954 0.125308 -0.050421 -0.027236 -0.003293 0.131694 -0.002720 -0.002478 -0.010903 0.005818 0.006770 -0.018003 -0.001371 -0.019033 -0.001359 0.050390 -0.001123 -0.001088 -0.056634 0.125467 0.101831 -0.027257 -0.003302 -0.050393 0.131610 -0.002719 -0.002474 -0.000289 -0.000852 -0.000685 -0.001008 0.000995 0.112190 0.078609 0.000996 0.078668 0.112205 -0.256566 0.035637 -0.051809 -0.061015 0.027295 0.011506 -0.003178 -0.066531 0.003074 0.001326 -0.013749 0.033718 0.035366 -0.004950 0.003430 -0.003790 0.003389 0.002750 -0.000901 -0.000959 0.036089 -0.060997 -0.051593 0.011744 -0.003495 0.027523 -0.066228 0.003228 0.001464 -0.000576 -0.000928 -0.000999 -0.000572 -0.000548 -0.055858 -0.038890 -0.000542 -0.038868 -0.055813 -0.259577 0.021047 -0.050145 -0.064292 0.023125 0.015729 0.006470 -0.065163 -0.000354 0.001152 0.024652 -0.039537 -0.042136 0.022953 -0.002058 0.022823 -0.002030 -0.053140 0.002024 0.002046 0.020545 -0.064470 -0.050238 0.015513 0.006797 0.022870 -0.065383 -0.000509 0.001010 0.000865 0.001780 0.001684 0.001581 -0.000447 -0.056332 -0.039719 -0.000454 -0.039799 -0.056392 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 -0.001960 0.000347 -0.002770 -0.017622 0.003310 0.002405 0.000386 -0.008931 0.000244 0.000021 -0.031552 0.064705 0.066851 -0.027836 -0.004464 -0.027476 -0.004459 0.081538 -0.001016 -0.001023 0.000132 -0.016741 -0.002741 0.002322 0.000298 0.003249 -0.008667 0.000250 0.000032 0.002321 0.000695 -0.000299 -0.000285 0.000622 -0.004843 -0.003242 0.000603 -0.003170 -0.005161 0.001571 -0.003582 -0.002625 0.012846 0.000553 -0.001158 -0.001511 -0.001071 0.000071 0.000115 -0.000484 0.013280 -0.010888 0.001794 0.000532 -0.002787 -0.000763 -0.000069 0.000544 -0.000549 0.003224 -0.012230 0.003462 0.000996 0.001449 -0.000824 0.001809 -0.000072 -0.000129 0.000048 0.000897 -0.001071 0.000479 -0.000761 -0.001399 -0.001551 0.000787 0.002119 0.001664 0.000033 0.006764 0.002290 0.000604 0.003204 0.002981 -0.004500 0.003717 0.002142 0.001869 -0.000781 0.021514 -0.018579 0.000293 -0.001103 -0.001465 0.001372 -0.000128 -0.000694 0.000566 -0.006203 -0.000614 -0.002365 -0.003111 0.004148 -0.003024 -0.003801 -0.002010 -0.001856 -0.000026 0.000843 0.000518 -0.001166 0.000152 0.000646 0.000842 -0.000152 -0.000829 -0.000640 -0.0021 -0.0124 0.9999 0.0025 0.9999 0.0124 1.0 -0.0025 0.002 -0.2596 -0.2566 0.5162 -34.833 -34.429 69.262 -12.429 -12.285 24.715 -11.619 -11.484 23.103 1 C 13 0.9989 -0.0072 0.0465 -0.0459 -0.3669 0.9291 -0.0104 0.9302 0.3668 -0.0569 0.0186 0.0383 -7.629 2.49 5.14 -2.722 0.888 1.834 -2.545 0.83 1.714 2 C 13 0.005 0.8211 -0.5707 0.0248 0.5704 0.821 0.9997 -0.0183 -0.0175 -0.0534 -0.0486 0.1021 -7.168 -6.526 13.694 -2.558 -2.329 4.886 -2.391 -2.177 4.568 3 C 13 -0.1015 -0.4582 0.883 0.0514 0.884 0.4646 0.9935 -0.0925 0.0661 -0.0661 -0.0617 0.1278 -8.868 -8.283 17.15 -3.164 -2.955 6.12 -2.958 -2.763 5.721 4 C 13 0.9991 -0.0422 -0.0057 -0.0149 -0.4712 0.8819 0.0399 0.881 0.4714 -0.0506 0.0214 0.0292 -6.785 2.872 3.913 -2.421 1.025 1.396 -2.263 0.958 1.305 5 C 13 0.9975 -0.064 0.0312 0.0712 0.8857 -0.4588 0.0017 0.4599 0.888 -0.0274 0.0102 0.0173 -3.68 1.363 2.318 -1.313 0.486 0.827 -1.228 0.455 0.773 6 C 13 0.1285 0.917 0.3775 0.9831 -0.168 0.0734 -0.1307 -0.3617 0.9231 -0.005 -0.0035 0.0084 -2.655 -1.852 4.507 -0.947 -0.661 1.608 -0.886 -0.618 1.503 7 H 1 0.0315 0.7848 -0.619 0.0328 0.6181 0.7854 0.999 -0.045 -0.0063 -0.0698 -0.0623 0.1321 -9.369 -8.358 17.727 -3.343 -2.982 6.325 -3.125 -2.788 5.913 8 C 13 0.9989 -0.0463 0.012 -0.0308 -0.4317 0.9015 0.0366 0.9008 0.4326 -0.0027 -0.0014 0.0041 -1.457 -0.738 2.194 -0.52 -0.263 0.783 -0.486 -0.246 0.732 9 H 1 0.9992 0.0135 -0.0385 0.0371 -0.6906 0.7223 0.0168 0.7231 0.6906 -0.0025 -6.0E-4 0.0031 -1.324 -0.336 1.66 -0.472 -0.12 0.592 -0.442 -0.112 0.554 10 H 1 0.6909 0.7228 0.0131 0.7228 -0.6902 -0.0351 0.0163 -0.0337 0.9993 -0.0439 0.0193 0.0247 -5.894 2.583 3.311 -2.103 0.922 1.181 -1.966 0.862 1.104 11 C 13 -0.5631 0.5925 -0.5761 -0.5537 0.2469 0.7952 0.6134 0.7668 0.1891 -0.0487 -0.0421 0.0908 -6.533 -5.65 12.183 -2.331 -2.016 4.347 -2.179 -1.885 4.064 12 C 13 -0.5628 0.5725 0.5962 0.5485 -0.2809 0.7875 0.6183 0.7703 -0.156 -0.0497 -0.0431 0.0928 -6.669 -5.783 12.452 -2.38 -2.063 4.443 -2.225 -1.929 4.154 13 C 13 0.7837 0.6207 -0.0252 -0.6114 0.7778 0.1455 0.1099 -0.0986 0.989 -0.0401 0.017 0.0231 -5.382 2.279 3.103 -1.92 0.813 1.107 -1.795 0.76 1.035 14 C 13 0.8532 0.5182 0.0593 -0.1255 0.0935 0.9877 -0.5063 0.8501 -0.1448 -0.004 -0.0022 0.0063 -2.158 -1.19 3.348 -0.77 -0.425 1.195 -0.72 -0.397 1.117 15 H 1 0.7953 0.6042 0.0493 -0.5992 0.7958 -0.0874 -0.0921 0.04 0.9949 -0.0401 0.0171 0.023 -5.378 2.289 3.089 -1.919 0.817 1.102 -1.794 0.763 1.031 16 C 13 0.8545 0.5186 -0.0298 0.1204 -0.142 0.9825 -0.5053 0.8431 0.1838 -0.004 -0.0023 0.0064 -2.155 -1.239 3.393 -0.769 -0.442 1.211 -0.719 -0.413 1.132 17 H 1 -0.5998 0.8001 0.0117 0.0077 -0.0089 0.9999 0.8001 0.5998 -8.0E-4 -0.0584 -0.0531 0.1115 -7.834 -7.131 14.964 -2.795 -2.544 5.34 -2.613 -2.379 4.992 18 C 13 0.7398 0.6726 0.0158 -0.634 0.6891 0.351 0.2252 -0.2697 0.9363 -0.002 -3.0E-4 0.0024 -1.086 -0.171 1.256 -0.387 -0.061 0.448 -0.362 -0.057 0.419 19 H 1 0.7299 0.6836 0.0034 -0.6462 0.6915 -0.3228 -0.223 0.2334 0.9465 -0.002 -3.0E-4 0.0023 -1.093 -0.142 1.235 -0.39 -0.051 0.441 -0.365 -0.047 0.412 20 H 1 0.9991 -0.0042 -0.042 0.041 0.332 0.9424 -0.01 0.9433 -0.3319 -0.0568 0.0185 0.0383 -7.618 2.483 5.136 -2.718 0.886 1.832 -2.541 0.828 1.713 21 C 13 0.0946 0.4234 0.901 0.0526 0.9016 -0.4293 0.9941 -0.088 -0.063 -0.066 -0.0617 0.1277 -8.862 -8.277 17.139 -3.162 -2.953 6.116 -2.956 -2.761 5.717 22 C 13 7.0E-4 0.7989 0.6014 -0.0293 -0.6012 0.7986 0.9996 -0.0182 0.023 -0.0534 -0.0486 0.102 -7.163 -6.52 13.682 -2.556 -2.326 4.882 -2.389 -2.175 4.564 23 C 13 0.9977 -0.0613 -0.0276 0.067 0.868 0.492 -0.0062 -0.4927 0.8702 -0.0274 0.0102 0.0173 -3.68 1.363 2.317 -1.313 0.486 0.827 -1.228 0.455 0.773 24 C 13 0.1312 0.9299 -0.3435 0.9836 -0.1654 -0.0721 0.1238 0.3284 0.9364 -0.005 -0.0035 0.0084 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