Gaussian 09 GINC-KIMIK2174 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-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=generic,read,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:-.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;-1.363,1.5727,5.1335;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;.0726,1.3936,-3.2791;.2126,4.5218,-.3245;.0124,-.1035,6.7995;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1091;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18899.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 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=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 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 1.4477 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 126.5617 106.9245 126.5137 108.9639 131.1815 119.7506 121.2837 107.5697 131.1379 119.2868 121.0666 119.6399 117.3941 122.4609 120.1436 119.5869 120.9903 119.4207 122.661 118.5679 118.7669 121.0955 121.1218 117.7827 120.8461 119.5518 119.5253 120.8457 119.588 119.5066 121.2555 119.332 119.4105 121.2582 119.3249 119.4158 118.005 120.8638 121.12 131.1963 108.9601 119.7421 119.2893 121.0766 119.6279 107.5785 131.1252 121.2886 119.5926 120.9842 119.4213 117.4028 122.4542 120.1418 122.6488 118.7868 118.5606 110.6175 111.4048 111.5419 107.1757 107.4155 108.4972 118.195 118.3583 123.4467 118.3488 118.2073 123.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 179.8999 3.7117 -0.1453 -176.3335 -140.8034 39.0683 39.2504 -140.8779 -176.4651 -0.2316 3.4897 179.7232 -178.5819 0.4564 -1.8857 177.1526 177.9753 -1.0812 2.1281 -176.9284 0.3238 179.8879 -178.4587 1.1053 -0.5948 178.3824 178.3139 -2.7089 -0.8628 179.6702 178.2074 -1.2596 0.9925 -179.7668 -178.5821 0.6586 -0.7335 -179.9728 178.7419 -0.4973 179.8305 -0.1386 -0.8987 179.1322 179.5629 2.7645 -0.313 -177.1114 179.7028 2.5272 -0.4214 -177.5969 0.8657 -178.6117 177.6649 -1.8125 0.6232 -178.9998 177.801 -1.822 -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 177.9995 -1.0928 2.1027 -176.9897 0.5103 -178.5881 177.2468 -1.8516 -0.8622 179.6522 178.2435 -1.2421 -178.5517 1.0378 0.3073 179.8968 -0.7162 -179.9907 178.7775 -0.497 0.9835 -179.7405 -178.6159 0.6601 179.2964 -0.735 -0.008 179.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2.83D-04 NBF= 416 NBsUse= 416 1.00D-06 EigRej= -1.00D+00 NBFU= 416 Berny optimization. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.00887 0.00910 0.01448 0.01471 0.01578 0.01608 0.01632 0.01718 0.01757 0.01774 0.01814 0.01832 0.01841 0.01933 0.01951 0.02057 0.02078 0.02082 0.02095 0.02100 0.02107 0.02113 0.02139 0.02143 0.02147 0.02150 0.02160 0.02160 0.02207 0.02208 0.02951 0.07021 0.07214 0.11180 0.11256 0.13266 0.15625 0.15981 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16146 0.16325 0.22000 0.22447 0.22613 0.23051 0.23516 0.24095 0.24425 0.24570 0.24949 0.24990 0.24994 0.24998 0.25000 0.25000 0.25000 0.25002 0.25006 0.25109 0.26806 0.31667 0.33890 0.34239 0.34301 0.34703 0.35062 0.35149 0.35166 0.35391 0.35476 0.35539 0.35573 0.35641 0.35705 0.35725 0.35852 0.37080 0.37216 0.38164 0.38728 0.39633 0.40647 0.41305 0.41931 0.42330 0.43174 0.43908 0.44210 0.44495 0.45002 0.45270 0.45896 0.45932 0.46140 0.46470 0.47575 0.48187 0.49732 0.78830 0.88594 0.88694 0.88759 0.00000000e+00 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 2.73546 2.74232 2.73552 2.70251 2.65429 2.61225 2.76385 2.62917 2.04840 2.64973 2.04679 2.64726 2.04535 2.76325 2.67043 2.66918 2.62483 2.05073 2.62626 2.05065 2.65376 2.05440 2.65210 2.05422 2.84935 2.65434 2.70242 2.62926 2.04856 2.61219 2.64725 2.04533 2.64966 2.04674 2.76326 2.07529 2.06941 2.06841 2.33342 2.33295 2.33291 2.33340 2.20876 1.86655 2.20787 1.90152 2.29000 2.08988 2.11637 1.87752 2.28914 2.08215 2.11165 2.08925 2.04931 2.13875 2.09510 2.08702 2.11403 2.08210 2.14102 2.06940 2.07269 2.11367 2.11433 2.05518 2.10954 2.08535 2.08697 2.10946 2.08611 2.08660 2.11641 2.08288 2.08385 2.11655 2.08281 2.08380 2.05912 2.10979 2.11408 2.29027 1.90143 2.08974 2.08221 2.11178 2.08908 1.87770 2.28890 2.11645 2.08709 2.11404 2.08202 2.04946 2.13864 2.09506 2.14083 2.07306 2.06922 1.93171 1.94484 1.94701 1.87075 1.87451 1.89185 2.05978 2.06284 2.16057 2.06265 2.06005 2.16049 3.13986 0.06440 -0.00255 -3.07800 -2.45163 0.68764 0.69093 -2.45299 -3.08025 -0.00406 0.06053 3.13672 -3.11666 0.00800 -0.03236 3.09229 3.10614 -0.01807 0.03660 -3.08761 0.00542 3.13933 -3.11473 0.01918 -0.01043 3.11304 3.11193 -0.04778 -0.01482 3.13627 3.10962 -0.02248 0.01725 -3.13768 -3.11686 0.01139 -0.01273 -3.14096 3.11954 -0.00869 3.13901 -0.00193 -0.01539 3.12686 3.13402 0.04791 -0.00533 -3.09143 3.13670 0.04389 -0.00715 -3.09995 0.01478 -3.11734 3.10083 -0.03129 0.01052 -3.12416 3.10330 -0.03137 -0.01134 3.10910 3.12077 -0.04198 -0.00125 -3.12163 3.13343 0.01304 -1.46896 0.61099 2.72812 1.65080 -2.55243 -0.43529 3.10631 -0.01855 0.03597 -3.08890 0.00895 -3.11668 3.09390 -0.03173 -0.01464 3.13611 3.11045 -0.02199 -3.11612 0.01809 0.00526 3.13947 -0.01243 -3.14121 3.12018 -0.00861 0.01694 -3.13743 -3.11746 0.01135 3.13147 -0.01079 0.00216 -3.14010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00008 0.00006 0.00008 2.73547 2.74233 2.73552 2.70251 2.65428 2.61225 2.76385 2.62917 2.04840 2.64972 2.04679 2.64726 2.04535 2.76326 2.67042 2.66918 2.62483 2.05073 2.62626 2.05065 2.65376 2.05441 2.65209 2.05423 2.84935 2.65433 2.70241 2.62927 2.04857 2.61219 2.64725 2.04533 2.64965 2.04674 2.76328 2.07529 2.06941 2.06841 2.33342 2.33295 2.33291 2.33340 2.20877 1.86655 2.20786 1.90151 2.29000 2.08987 2.11636 1.87753 2.28914 2.08216 2.11165 2.08925 2.04932 2.13875 2.09509 2.08702 2.11403 2.08209 2.14101 2.06941 2.07270 2.11367 2.11434 2.05518 2.10955 2.08535 2.08697 2.10946 2.08610 2.08660 2.11641 2.08288 2.08385 2.11655 2.08281 2.08380 2.05911 2.10979 2.11408 2.29027 1.90143 2.08974 2.08221 2.11177 2.08909 1.87770 2.28891 2.11644 2.08709 2.11405 2.08201 2.04947 2.13864 2.09505 2.14082 2.07307 2.06923 1.93171 1.94484 1.94701 1.87075 1.87451 1.89185 2.05976 2.06283 2.16060 2.06264 2.06003 2.16052 3.13987 0.06440 -0.00251 -3.07798 -2.45161 0.68769 0.69092 -2.45297 -3.08028 -0.00409 0.06053 3.13672 -3.11667 0.00798 -0.03236 3.09228 3.10616 -0.01805 0.03661 -3.08760 0.00542 3.13932 -3.11471 0.01919 -0.01042 3.11305 3.11193 -0.04779 -0.01482 3.13627 3.10962 -0.02248 0.01726 -3.13768 -3.11685 0.01140 -0.01274 -3.14096 3.11953 -0.00869 3.13903 -0.00191 -0.01538 3.12687 3.13403 0.04791 -0.00534 -3.09146 3.13669 0.04389 -0.00713 -3.09993 0.01478 -3.11734 3.10085 -0.03127 0.01051 -3.12416 3.10329 -0.03138 -0.01134 3.10909 3.12077 -0.04198 -0.00125 -3.12163 3.13342 0.01304 -1.46897 0.61098 2.72811 1.65079 -2.55244 -0.43531 3.10630 -0.01856 0.03596 -3.08890 0.00896 -3.11667 3.09391 -0.03172 -0.01463 3.13612 3.11045 -0.02198 -3.11612 0.01809 0.00526 3.13947 -0.01243 -3.14122 3.12017 -0.00862 0.01694 -3.13743 -3.11747 0.01135 3.13154 -0.01070 0.00222 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000148 0.000036 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014816e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.4475 1.4512 1.4476 1.4301 1.4046 1.3823 1.4626 1.3913 1.084 1.4022 1.0831 1.4009 1.0824 1.4622 1.4131 1.4125 1.389 1.0852 1.3898 1.0852 1.4043 1.0871 1.4034 1.087 1.5078 1.4046 1.4301 1.3913 1.0841 1.3823 1.4009 1.0823 1.4021 1.0831 1.4623 1.0982 1.0951 1.0946 1.2348 1.2345 1.2345 1.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 126.5525 106.9457 126.5019 108.9489 131.2073 119.7411 121.2589 107.5741 131.158 119.2986 120.9889 119.705 117.4169 122.5414 120.0402 119.5774 121.1248 119.2957 122.6712 118.568 118.7565 121.1046 121.142 117.7533 120.8678 119.482 119.5744 120.8629 119.5251 119.5534 121.2614 119.3405 119.396 121.2694 119.3363 119.3931 117.9787 120.8822 121.1278 131.2228 108.9438 119.733 119.3016 120.9962 119.6954 107.5841 131.1445 121.2635 119.5813 121.1258 119.2908 117.4256 122.5349 120.0382 122.6604 118.7778 118.5578 110.6789 111.4313 111.5555 107.1862 107.4014 108.3951 118.0164 118.192 123.7915 118.181 118.0319 123.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.9006 3.6901 -0.1459 -176.3563 -140.4679 39.3989 39.5873 -140.5459 -176.4855 -0.2327 3.4681 179.7209 -178.5712 0.4583 -1.8541 177.1754 177.9687 -1.0353 2.0972 -176.9068 0.3106 179.8703 -178.4606 1.0991 -0.5975 178.3641 178.3007 -2.7377 -0.849 179.6951 178.168 -1.2879 0.9884 -179.7759 -178.5828 0.6528 -0.7296 -179.9639 178.7363 -0.498 179.852 -0.1104 -0.8819 179.1557 179.566 2.7451 -0.3052 -177.126 179.7194 2.515 -0.4095 -177.6139 0.8467 -178.6105 177.6646 -1.7925 0.6026 -179.0012 177.8062 -1.7975 -0.6499 178.1381 178.807 -2.4051 -0.0714 -178.8563 179.5321 0.7473 -84.1654 35.0071 156.3099 94.5842 -146.2433 -24.9405 177.9787 -1.0629 2.0609 -176.9807 0.5126 -178.5726 177.2673 -1.8179 -0.8387 179.6861 178.2155 -1.2597 -178.5404 1.0363 0.3015 179.8783 -0.7121 -179.9783 178.7729 -0.4933 0.9705 -179.7617 -178.6173 0.6504 179.4203 -0.6181 0.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384137428 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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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12.062232 11.695833 7.648452 7.143687 8.878335 1.234782 2.178110 0.000000 0.1918592 0.1523682 0.0860603 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 0.7707 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 0.05586 -0.01939 0.00964 0.01451 -0.00958 -0.00790 -0.00207 0.01463 0.00074 0.00046 -0.01815 0.01608 0.01633 -0.00684 -0.00145 -0.00692 -0.00148 0.01210 0.00079 0.00080 -0.01938 0.01451 0.00962 -0.00790 -0.00207 -0.00958 0.01462 0.00074 0.00046 -0.00304 0.00354 0.00107 0.00073 -0.00535 0.00351 0.00224 -0.00535 0.00224 0.00351 62.80276 -21.79897 10.83286 16.31761 -10.77182 -8.87927 -9.24850 16.45146 3.29151 2.04196 -20.40812 18.07934 18.35380 -7.68785 -6.48931 -7.78212 -6.60939 13.60446 3.52392 3.57528 -21.78398 16.30698 10.81561 -8.87821 -9.24542 -10.76532 16.44060 3.28989 2.04031 -3.41455 15.82929 4.77458 3.27270 -1.72883 -2.12951 -1.35540 -1.72949 -1.35674 -2.13030 22.40959 -7.77841 3.86543 5.82253 -3.84365 -3.16834 -3.30009 5.87029 1.17449 0.72862 -7.28212 6.45116 6.54909 -2.74322 -2.31555 -2.77685 -2.35839 4.85441 1.25742 1.27575 -7.77307 5.81874 3.85928 -3.16797 -3.29900 -3.84133 5.86641 1.17391 0.72804 -1.21840 5.64828 1.70369 1.16778 -0.61689 -0.75986 -0.48364 -0.61712 -0.48412 -0.76014 20.94875 -7.27135 3.61345 5.44297 -3.59309 -2.96181 -3.08497 5.48762 1.09793 0.68112 -6.80742 6.03062 6.12217 -2.56439 -2.16460 -2.59584 -2.20466 4.53796 1.17545 1.19258 -7.26635 5.43942 3.60770 -2.96145 -3.08394 -3.59092 5.48399 1.09739 0.68058 -1.13897 5.28008 1.59263 1.09166 -0.57668 -0.71033 -0.45211 -0.57690 -0.45256 -0.71059 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 0.522910 -0.058655 0.103912 0.127960 -0.050468 -0.030104 -0.003295 0.135302 -0.002741 -0.002486 -0.012840 0.005890 0.006840 -0.018174 -0.001395 -0.019193 -0.001383 0.050106 -0.001152 -0.001116 -0.058603 0.128120 0.103800 -0.030133 -0.003305 -0.050444 0.135225 -0.002741 -0.002482 -0.000336 -0.000853 -0.000689 -0.001003 -0.002735 0.108508 0.073533 -0.002731 0.073586 0.108529 -0.259907 0.036646 -0.052731 -0.062373 0.027370 0.012890 -0.003261 -0.068266 0.003064 0.001201 -0.013283 0.033838 0.035480 -0.005082 0.003425 -0.003944 0.003385 0.002714 -0.000925 -0.000983 0.037096 -0.062361 -0.052519 0.013128 -0.003590 0.027599 -0.067967 0.003215 0.001339 -0.000592 -0.000929 -0.000995 -0.000578 0.001322 -0.054016 -0.036335 0.001326 -0.036303 -0.053968 -0.263003 0.022009 -0.051181 -0.065587 0.023097 0.017213 0.006556 -0.067036 -0.000322 0.001285 0.026124 -0.039728 -0.042321 0.023255 -0.002031 0.023136 -0.002002 -0.052819 0.002077 0.002100 0.021508 -0.065759 -0.051280 0.017004 0.006895 0.022845 -0.067258 -0.000474 0.001143 0.000928 0.001782 0.001684 0.001580 0.001413 -0.054492 -0.037198 0.001405 -0.037283 -0.054561 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 -0.002474 0.000732 -0.002896 -0.017850 0.003316 0.002619 0.000389 -0.009184 0.000244 0.000019 -0.033218 0.065086 0.067224 -0.028228 -0.004463 -0.027868 -0.004458 0.081111 -0.000982 -0.000989 0.000525 -0.016958 -0.002861 0.002526 0.000299 0.003253 -0.008913 0.000250 0.000031 0.002210 0.000674 -0.000285 -0.000272 0.000796 -0.004655 -0.002944 0.000776 -0.002877 -0.004985 0.001586 -0.003313 -0.002523 0.012945 0.000532 -0.001203 -0.001521 -0.001092 0.000071 0.000112 -0.000525 0.013255 -0.010858 0.001663 0.000521 -0.002676 -0.000752 -0.000067 0.000555 -0.000560 0.002952 -0.012315 0.003374 0.001025 0.001458 -0.000804 0.001851 -0.000072 -0.000128 0.000051 0.000880 -0.001058 0.000475 -0.000729 -0.001397 -0.001574 0.000741 0.002136 0.001649 0.000034 0.006722 0.002304 0.000522 0.003186 0.002934 -0.004667 0.003705 0.002103 0.001881 -0.000806 0.021543 -0.018607 0.000160 -0.001099 -0.001353 0.001366 -0.000128 -0.000710 0.000579 -0.006158 -0.000536 -0.002375 -0.003066 0.004307 -0.003003 -0.003785 -0.001972 -0.001877 -0.000023 0.000827 0.000512 -0.001154 0.000154 0.000723 0.000949 -0.000153 -0.000933 -0.000717 -0.0021 -0.0126 0.9999 0.0031 0.9999 0.0126 1.0 -0.0032 0.002 -0.263 -0.2599 0.5229 -35.293 -34.878 70.171 -12.593 -12.445 25.039 -11.772 -11.634 23.407 1 C 13 0.9991 -0.0106 0.0418 -0.0428 -0.3637 0.9305 -0.0053 0.9314 0.3638 -0.0588 0.0195 0.0393 -7.891 2.621 5.269 -2.816 0.935 1.88 -2.632 0.874 1.758 2 C 13 0.0057 0.8146 -0.58 0.0243 0.5797 0.8144 0.9997 -0.0187 -0.0165 -0.0544 -0.0496 0.104 -7.299 -6.658 13.957 -2.604 -2.376 4.98 -2.435 -2.221 4.656 3 C 13 -0.1002 -0.455 0.8848 0.0515 0.8858 0.4613 0.9936 -0.0918 0.0654 -0.0673 -0.0631 0.1305 -9.034 -8.473 17.507 -3.224 -3.023 6.247 -3.013 -2.826 5.84 4 C 13 0.9991 -0.0423 -0.0054 -0.0149 -0.4652 0.8851 0.0399 0.8842 0.4654 -0.0506 0.0214 0.0292 -6.791 2.874 3.918 -2.423 1.025 1.398 -2.265 0.959 1.307 5 C 13 0.9976 -0.0625 0.0291 0.0689 0.8899 -0.4509 0.0022 0.4518 0.8921 -0.0303 0.0116 0.0187 -4.066 1.558 2.509 -1.451 0.556 0.895 -1.356 0.52 0.837 6 C 13 0.1202 0.9167 0.3811 0.9843 -0.1601 0.0747 -0.1295 -0.3661 0.9215 -0.0051 -0.0035 0.0086 -2.748 -1.854 4.601 -0.98 -0.661 1.642 -0.917 -0.618 1.535 7 H 1 0.0313 0.78 -0.6251 0.033 0.6242 0.7806 0.999 -0.0451 -0.0062 -0.0716 -0.0641 0.1357 -9.609 -8.604 18.213 -3.429 -3.07 6.499 -3.205 -2.87 6.075 8 C 13 0.9989 -0.0456 0.0104 -0.0291 -0.4304 0.9022 0.0367 0.9015 0.4313 -0.0028 -0.0013 0.0041 -1.468 -0.708 2.177 -0.524 -0.253 0.777 -0.49 -0.236 0.726 9 H 1 0.9993 0.0133 -0.0363 -0.0349 0.7151 -0.6982 0.0167 0.6989 0.715 -0.0025 -6.0E-4 0.0031 -1.328 -0.339 1.668 -0.474 -0.121 0.595 -0.443 -0.113 0.556 10 H 1 0.7047 0.7094 0.013 0.7094 -0.704 -0.0326 0.014 -0.0322 0.9994 -0.0463 0.0202 0.0261 -6.212 2.704 3.508 -2.217 0.965 1.252 -2.072 0.902 1.17 11 C 13 -0.5663 0.5938 -0.5716 -0.55 0.2443 0.7987 0.6139 0.7667 0.1882 -0.049 -0.0423 0.0912 -6.572 -5.672 12.244 -2.345 -2.024 4.369 -2.192 -1.892 4.084 12 C 13 -0.566 0.574 0.5917 0.5448 -0.2782 0.7911 0.6187 0.7701 -0.1553 -0.05 -0.0433 0.0932 -6.708 -5.804 12.512 -2.393 -2.071 4.465 -2.237 -1.936 4.174 13 C 13 0.7829 0.6217 -0.0219 -0.6125 0.7765 0.148 0.1091 -0.1025 0.9887 -0.0406 0.0172 0.0234 -5.453 2.31 3.143 -1.946 0.824 1.122 -1.819 0.77 1.048 14 C 13 0.8535 0.5175 0.0609 -0.1265 0.0925 0.9876 -0.5055 0.8507 -0.1444 -0.0041 -0.0022 0.0063 -2.168 -1.174 3.342 -0.774 -0.419 1.193 -0.723 -0.392 1.115 15 H 1 0.7944 0.6057 0.0462 -0.6005 0.7945 -0.0908 -0.0917 0.0443 0.9948 -0.0406 0.0173 0.0233 -5.448 2.318 3.13 -1.944 0.827 1.117 -1.817 0.773 1.044 16 C 13 0.8548 0.5179 -0.0314 0.1215 -0.1411 0.9825 -0.5045 0.8437 0.1835 -0.0041 -0.0023 0.0063 -2.164 -1.223 3.387 -0.772 -0.436 1.209 -0.722 -0.408 1.13 17 H 1 -0.5998 0.8001 0.0118 0.0077 -0.009 0.9999 0.8001 0.5998 -8.0E-4 -0.0581 -0.0528 0.1109 -7.795 -7.088 14.883 -2.782 -2.529 5.311 -2.6 -2.364 4.964 18 C 13 0.7417 0.6705 0.0157 -0.6338 0.6931 0.3433 0.2193 -0.2646 0.9391 -0.002 -4.0E-4 0.0024 -1.082 -0.202 1.284 -0.386 -0.072 0.458 -0.361 -0.067 0.428 19 H 1 0.7315 0.6818 0.0037 -0.6463 0.695 -0.3151 -0.2174 0.2281 0.9491 -0.002 -3.0E-4 0.0024 -1.089 -0.174 1.263 -0.389 -0.062 0.451 -0.363 -0.058 0.421 20 H 1 0.9993 -0.0079 -0.0374 0.0379 0.3288 0.9437 -0.0049 0.9444 -0.3288 -0.0587 0.0195 0.0392 -7.879 2.614 5.265 -2.812 0.933 1.879 -2.628 0.872 1.756 21 C 13 0.0933 0.4201 0.9027 0.0527 0.9033 -0.4258 0.9942 -0.0873 -0.0622 -0.0673 -0.0631 0.1304 -9.029 -8.467 17.496 -3.222 -3.021 6.243 -3.012 -2.824 5.836 22 C 13 0.0013 0.792 0.6105 -0.0288 -0.6102 0.7917 0.9996 -0.0186 0.022 -0.0544 -0.0496 0.1039 -7.294 -6.652 13.946 -2.603 -2.374 4.976 -2.433 -2.219 4.652 23 C 13 0.9979 -0.0598 -0.0255 0.0647 0.8726 0.4841 -0.0067 -0.4848 0.8746 -0.0303 0.0116 0.0187 -4.067 1.559 2.509 -1.451 0.556 0.895 -1.357 0.52 0.837 24 C 13 0.1227 0.9298 -0.3471 0.9848 -0.1573 -0.0732 0.1227 0.3328 0.935 -0.0052 -0.0035 0.0086 -2.752 -1.847 4.599 -0.982 -0.659 1.641 -0.918 -0.616 1.534 25 H 1 0.9991 -0.0412 0.0092 0.0095 0.4319 0.9019 0.0412 0.901 -0.4319 -0.0506 0.0214 0.0292 -6.788 2.872 3.917 -2.422 1.025 1.398 -2.264 0.958 1.306 26 C 13 0.0267 0.756 0.654 -0.0362 -0.6531 0.7564 0.999 -0.0439 0.0099 -0.0716 -0.0641 0.1356 -9.602 -8.599 18.201 -3.426 -3.068 6.495 -3.203 -2.868 6.071 27 C 13 0.999 -0.044 -0.0066 0.0236 0.3969 0.9176 0.0378 0.9168 -0.3975 -0.0028 -0.0013 0.0041 -1.468 -0.709 2.177 -0.524 -0.253 0.777 -0.49 -0.237 0.726 28 H 1 0.9991 0.0122 0.0415 -0.0385 0.6887 0.724 0.0198 0.7249 -0.6885 -0.0025 -6.0E-4 0.0031 -1.327 -0.339 1.666 -0.474 -0.121 0.595 -0.443 -0.113 0.556 29 H 1 -0.6863 0.7272 0.0144 -0.009 -0.0283 0.9996 0.7273 0.6859 0.0259 -0.0027 9.0E-4 0.0018 -0.359 0.125 0.235 -0.128 0.044 0.084 -0.12 0.042 0.078 30 C 13 -0.688 0.7257 0.0016 0.6561 0.623 -0.4258 0.31 0.2919 0.9048 -0.0016 -8.0E-4 0.0024 -0.836 -0.419 1.254 -0.298 -0.149 0.448 -0.279 -0.14 0.418 31 H 1 0.6892 0.7133 0.1271 -0.6318 0.6776 -0.3765 -0.3547 0.1791 0.9177 -0.0012 -0.001 0.0022 -0.629 -0.541 1.17 -0.225 -0.193 0.418 -0.21 -0.18 0.39 32 H 1 0.7451 0.6509 0.1458 -0.6453 0.6481 0.4044 0.1687 -0.3954 0.9029 -0.0011 -0.001 0.0022 -0.612 -0.548 1.16 -0.219 -0.195 0.414 -0.204 -0.183 0.387 33 H 1 0.9688 -0.1839 0.1661 0.2175 0.9523 -0.214 -0.1188 0.2435 0.9626 -0.003 0.0015 0.0015 -0.116 0.057 0.059 -0.041 0.02 0.021 -0.039 0.019 0.02 34 N 14 -0.0107 -0.6118 0.7909 0.028 0.7905 0.6118 0.9996 -0.0286 -0.0087 -0.055 -0.0536 0.1087 3.982 3.88 -7.862 1.421 1.384 -2.805 1.328 1.294 -2.623 35 O 17 -0.0025 -0.5447 0.8386 0.0304 0.8382 0.5445 0.9995 -0.0269 -0.0144 -0.0378 -0.0358 0.0736 2.736 2.592 -5.328 0.976 0.925 -1.901 0.913 0.865 -1.777 36 O 17 0.9691 -0.1796 -0.1692 0.215 0.9511 0.2218 0.1211 -0.2513 0.9603 -0.003 0.0015 0.0015 -0.116 0.057 0.059 -0.041 0.02 0.021 -0.039 0.019 0.02 37 N 14 -0.0032 0.5124 0.8587 0.0326 0.8583 -0.5121 0.9995 -0.0263 0.0195 -0.0378 -0.0359 0.0737 2.739 2.594 -5.333 0.977 0.926 -1.903 0.914 0.865 -1.779 38 O 17 3.89904767e-03 -6.62845838e-02 4.64991477e+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 -0.000004017 0.000005872 -0.000431164 -0.000062061 -0.000072861 0.000149473 0.000015269 0.000107058 0.000374439 0.000079281 0.000247242 -0.000240551 -0.000018970 -0.000335368 0.000248494 0.000016041 0.000175862 -0.000222374 -0.000057152 0.000076661 0.000128746 0.000027359 0.000629955 0.000694367 -0.000017485 -0.000211162 -0.000160139 -0.000005967 -0.000116402 -0.000312252 0.000007802 -0.000012242 0.000245884 0.000213094 -0.000340612 0.000127943 -0.000198732 0.000347887 0.000133456 0.000274870 -0.000282842 0.000017897 -0.000012680 -0.000055784 -0.000126123 -0.000278680 0.000296486 0.000030460 0.000015212 0.000055147 -0.000113597 -0.000034914 -0.000052609 -0.000280733 -0.000037938 0.000020075 0.000077572 0.000023917 -0.000017243 0.000085526 0.000061253 0.000066739 0.000155239 -0.000077281 -0.000234820 -0.000258643 -0.000018052 -0.000119617 0.000368209 -0.000016296 -0.000155616 -0.000207089 0.000048834 -0.000082820 0.000140164 0.000015122 0.000323483 0.000266577 -0.000032302 -0.000656038 0.000670976 0.000019291 0.000216411 -0.000152843 0.000008518 0.000124130 -0.000319716 0.000120306 0.000161950 -0.000105611 0.000016034 -0.000018208 0.000082625 -0.000018528 -0.000108650 0.000096672 -0.000076856 -0.000010159 0.000095267 0.000139206 0.002657001 -0.002947178 -0.000054365 -0.000761873 0.001480536 -0.000056096 -0.001249526 0.000850945 -0.000123626 -0.002529352 -0.003035999 0.000058775 0.001215930 0.000898473 0.000041814 0.000695916 0.001494073 0.003035999 0.000626517 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7707 0.7707 0.7707 0.7707 0.7707 0.7707 open 1 1 1 -1180.22033170718 -1180.22033755990 -0.000005852719 -1180.22033765851 -0.000000098608 -1180.22033766123 -0.000000002728 -1180.22033766806 -0.000000006829 -1180.22033766840 -0.000000000335 -1180.22033766859 -0.000000000195 -1180.22033766858 0.000000000015 -1180.22033767 8 0.7707 1.169349082501e+03 -6.905736133661e+03 2.475702002633e+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. 0.7707 (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 0.05614 -0.01948 0.00969 0.01459 -0.00960 -0.00795 -0.00208 0.01470 0.00074 0.00046 -0.01818 0.01613 0.01637 -0.00675 -0.00144 -0.00683 -0.00147 0.01195 0.00079 0.00080 -0.01947 0.01458 0.00967 -0.00795 -0.00208 -0.00959 0.01469 0.00074 0.00046 -0.00300 0.00349 0.00105 0.00072 -0.00533 0.00346 0.00220 -0.00533 0.00220 0.00346 63.10919 -21.90415 10.88929 16.40343 -10.78777 -8.93397 -9.29230 16.52400 3.29072 2.06243 -20.44016 18.12876 18.40261 -7.58638 -6.43497 -7.67852 -6.55346 13.43188 3.51104 3.55855 -21.88862 16.39198 10.87054 -8.93283 -9.28869 -10.78094 16.51278 3.28895 2.06036 -3.37672 15.59901 4.70157 3.23677 -1.72273 -2.09839 -1.33234 -1.72348 -1.33399 -2.09907 22.51893 -7.81595 3.88557 5.85315 -3.84935 -3.18786 -3.31572 5.89617 1.17421 0.73592 -7.29356 6.46879 6.56651 -2.70701 -2.29616 -2.73989 -2.33844 4.79283 1.25283 1.26978 -7.81040 5.84907 3.87888 -3.18746 -3.31444 -3.84691 5.89217 1.17358 0.73519 -1.20490 5.56611 1.67764 1.15496 -0.61471 -0.74876 -0.47541 -0.61498 -0.47600 -0.74900 21.05096 -7.30644 3.63228 5.47159 -3.59841 -2.98005 -3.09958 5.51181 1.09767 0.68795 -6.81810 6.04710 6.13845 -2.53054 -2.14647 -2.56128 -2.18600 4.48039 1.17116 1.18701 -7.30126 5.46778 3.62602 -2.97967 -3.09837 -3.59613 5.50807 1.09708 0.68726 -1.12635 5.20327 1.56828 1.07967 -0.57464 -0.69995 -0.44442 -0.57489 -0.44497 -0.70017 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 0.525349 -0.058973 0.104430 0.128602 -0.050438 -0.030417 -0.003301 0.135576 -0.002747 -0.002490 -0.012505 0.004858 0.005791 -0.017747 -0.001388 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0.70345 0.70653 0.72347 0.73129 0.73566 0.75394 0.75439 0.76258 0.76749 0.78241 0.78441 0.79343 0.79778 0.80023 0.80913 0.81294 0.81556 0.82809 0.83468 0.84470 0.85102 0.85407 0.86852 0.87038 0.88798 0.89641 0.89971 0.90135 0.90586 0.92361 0.93733 0.94039 0.94833 0.94897 0.95703 0.97137 0.97302 0.97413 0.97790 0.98854 0.99340 0.99432 0.99594 1.00100 1.00735 1.02872 1.05309 1.06639 1.06924 1.08805 1.09497 1.10266 1.13198 1.13894 1.14997 1.15942 1.17377 1.18192 1.19065 1.20116 1.22000 1.22495 1.23398 1.24582 1.27340 1.27531 1.28122 1.29914 1.30418 1.32479 1.32973 1.33867 1.35808 1.36661 1.37923 1.38072 1.38703 1.39067 1.42430 1.42793 1.44033 1.44415 1.44848 1.45681 1.45951 1.46069 1.46235 1.47230 1.48634 1.50963 1.51599 1.52597 1.56268 1.57147 1.59370 1.59946 1.63789 1.67066 1.69324 1.69543 1.70733 1.70779 1.72582 1.73617 1.75351 1.75717 1.76921 1.78320 1.78644 1.78994 1.80018 1.80232 1.80400 1.80502 1.83427 1.83633 1.85544 1.86288 1.86544 1.88407 1.89542 1.89964 1.90411 1.90510 1.91124 1.93344 1.93848 1.93894 1.94490 1.95688 1.97997 1.98738 1.99454 1.99629 2.02199 2.04708 2.04874 2.06541 2.06792 2.08461 2.09750 2.11521 2.12644 2.13512 2.13851 2.14110 2.15172 2.17325 2.17939 2.18825 2.19949 2.20987 2.22387 2.22661 2.23525 2.24391 2.25480 2.25809 2.26792 2.30555 2.31362 2.32701 2.34065 2.34804 2.36505 2.38999 2.39381 2.41808 2.44267 2.44582 2.46754 2.48295 2.49088 2.50949 2.53733 2.55325 2.58143 2.58791 2.60336 2.60617 2.61717 2.63139 2.67806 2.68663 2.69633 2.70893 2.71450 2.71839 2.72593 2.75639 2.77070 2.77718 2.78976 2.81842 2.82155 2.87399 2.88090 2.88185 2.88759 2.90795 2.91408 2.93930 2.94445 2.96477 3.04416 3.05767 3.09551 3.14207 3.15984 3.19623 3.30987 3.35186 3.41707 3.50585 3.71701 3.73968 3.90835 3.93897 3.96783 3.98084 4.05308 4.06963 4.07793 4.08016 4.09238 4.10836 4.13438 4.13524 4.14480 4.19572 4.24160 4.28542 4.32400 4.34807 4.39386 4.45343 4.51572 4.66646 4.80341 4.81255 3.50761912e-03 -6.55555055e-02 4.60586729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 -0.1666 11.7069 11.7081 -144.7962 -183.2652 -150.2879 -5.1515 0.1600 -0.2893 14.6536 -23.8155 9.1619 -5.1515 0.1600 -0.2893 -1.2927 -11.3187 255.1736 -0.3155 0.8242 -19.7851 0.5361 4.9375 197.3804 -5.7539 -259.5829 -7450.9814 -8025.3559 -61.8626 0.2609 -122.3181 26.3062 7.8331 -13.9855 -1035.9281 -1411.9529 -3099.0809 9.3684 8.1153 -113.3428 0 -1180.2203377 0.770669 0. 0.750398 9.423E-9 2.811E-6 10.894559,-17.7062089,6.8116499,-3.830003,0.1189832,-0.2150925 C01 [X(C20H13N2O4)] 0.0035076 -0.0655555 4.6058673 0.000001538 0.000000545 -0.000000309 -0.000000728 -0.000003491 -0.000002730 0.000001613 0.000003716 0.000005785 0.000002683 0.000005209 -0.000001136 0.000001067 -0.000003786 0.000001751 0.000003253 0.000000154 -0.000003680 0.000002101 -0.000000071 0.000000956 0.000002279 -0.000000581 -0.000002299 0.000000865 -0.000000566 -0.000000586 0.000003849 0.000000090 -0.000002057 -0.000000713 -0.000000403 0.000001520 0.000001908 -0.000004442 0.000001532 -0.000001035 0.000003957 0.000002089 0.000001869 -0.000004163 -0.000000493 -0.000001493 -0.000000752 -0.000001251 -0.000001801 0.000003193 -0.000000427 0.000002088 0.000001123 -0.000001024 0.000000333 -0.000000882 -0.000003257 -0.000002125 -0.000001167 0.000000987 0.000002092 -0.000000080 0.000000525 -0.000000776 0.000003564 -0.000002451 -0.000003335 -0.000005852 -0.000000219 -0.000001436 -0.000003352 0.000006006 -0.000003541 0.000000579 -0.000002759 -0.000002652 -0.000000496 0.000002576 -0.000000444 0.000004570 0.000002433 -0.000001905 0.000001236 -0.000001459 -0.000001237 0.000001670 -0.000000224 -0.000003728 0.000000180 -0.000000845 -0.000000197 -0.000000846 0.000000677 0.000000167 0.000000107 0.000000485 0.000000099 -0.000002141 0.000000242 0.000000553 -0.000000255 -0.000000083 -0.000006051 0.000007721 -0.000005619 -0.000003276 -0.000005345 0.000001026 -0.000003054 0.000000567 0.000006157 0.000003875 -0.000006158 -0.000006869 0.000004127 0.000000072 0.000004841 0.000003169 0.000006577 0.000000190 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,.9995;-.0196,-1.1668,.1162;-.0128,-.7093,-1.2388;-.1112,-2.542,.3869;-.0567,-1.5985,-2.2963;-.1499,-3.4433,-.6722;-.1682,-2.9076,1.4058;-.115,-2.9653,-1.9886;-.0546,-1.2751,-3.3299;-.2154,-4.5094,-.4975;-.0031,-.0467,2.4504;-.7583,.8859,3.1966;.7473,-1.007,3.1644;-.7637,.8503,4.5852;-1.3819,1.606,2.6769;.7458,-1.0236,4.5541;1.3682,-1.7122,2.6214;-.0081,-.0986,5.2928;-1.3715,1.5653,5.134;1.3452,-1.7634,5.0786;.0209,1.1589,.1599;.1089,2.5232,.4822;.0216,.7526,-1.2112;.1522,3.4635,-.5424;.159,2.8509,1.5143;.0702,1.6806,-2.2345;.1253,3.035,-1.8759;.0737,1.3959,-3.2794;.215,4.5225,-.3277;.0126,-.1032,6.8005;.7561,.6102,7.1803;-.9579,.1895,7.2148;.2736,-1.0898,7.1961;.1721,4.0382,-2.9387;.1585,3.6444,-4.1089;.222,5.2286,-2.6153;-.1573,-3.9284,-3.0881;-.2057,-5.13,-2.809;-.1418,-3.4917,-4.2429; Gaussian 09 GINC-KIMIK2174 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,.9995;-.0196,-1.1668,.1162;-.0128,-.7093,-1.2388;-.1112,-2.542,.3869;-.0567,-1.5985,-2.2963;-.1499,-3.4433,-.6722;-.1682,-2.9076,1.4058;-.115,-2.9653,-1.9886;-.0546,-1.2751,-3.3299;-.2154,-4.5094,-.4975;-.0031,-.0467,2.4504;-.7583,.8859,3.1966;.7473,-1.007,3.1644;-.7637,.8503,4.5852;-1.3819,1.606,2.6769;.7458,-1.0236,4.5541;1.3682,-1.7122,2.6214;-.0081,-.0986,5.2928;-1.3715,1.5653,5.134;1.3452,-1.7634,5.0786;.0209,1.1589,.1599;.1089,2.5232,.4822;.0216,.7526,-1.2112;.1522,3.4635,-.5424;.159,2.8509,1.5143;.0702,1.6806,-2.2345;.1253,3.035,-1.8759;.0737,1.3959,-3.2794;.215,4.5225,-.3277;.0126,-.1032,6.8005;.7561,.6102,7.1803;-.9579,.1895,7.2148;.2736,-1.0898,7.1961;.1721,4.0382,-2.9387;.1585,3.6444,-4.1089;.222,5.2286,-2.6153;-.1573,-3.9284,-3.0881;-.2057,-5.13,-2.809;-.1418,-3.4917,-4.2429; 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-18900.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 1.4475 1.4512 1.4476 1.4301 1.4046 1.3823 1.4626 1.3913 1.084 1.4022 1.0831 1.4009 1.0824 1.4622 1.4131 1.4125 1.389 1.0852 1.3898 1.0852 1.4043 1.0871 1.4034 1.087 1.5078 1.4046 1.4301 1.3913 1.0841 1.3823 1.4009 1.0823 1.4021 1.0831 1.4623 1.0982 1.0951 1.0946 1.2348 1.2345 1.2345 1.2348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 126.5525 106.9457 126.5019 108.9489 131.2073 119.7411 121.2589 107.5741 131.158 119.2986 120.9889 119.705 117.4169 122.5414 120.0402 119.5774 121.1248 119.2957 122.6712 118.568 118.7565 121.1046 121.142 117.7533 120.8678 119.482 119.5744 120.8629 119.5251 119.5534 121.2614 119.3405 119.396 121.2694 119.3363 119.3931 117.9787 120.8822 121.1278 131.2228 108.9438 119.733 119.3016 120.9962 119.6954 107.5841 131.1445 121.2635 119.5813 121.1258 119.2908 117.4256 122.5349 120.0382 122.6604 118.7778 118.5578 110.6789 111.4313 111.5555 107.1862 107.4014 108.3951 118.0164 118.192 123.7915 118.181 118.0319 123.7871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 179.9006 3.6901 -0.1459 -176.3563 -140.4679 39.3989 39.5873 -140.5459 -176.4855 -0.2327 3.4681 179.7209 -178.5712 0.4583 -1.8541 177.1754 177.9687 -1.0353 2.0972 -176.9068 0.3106 179.8703 -178.4606 1.0991 -0.5975 178.3641 178.3007 -2.7377 -0.849 179.6951 178.168 -1.2879 0.9884 -179.7759 -178.5828 0.6528 -0.7296 -179.9639 178.7363 -0.498 179.852 -0.1104 -0.8819 179.1557 179.566 2.7451 -0.3052 -177.126 179.7194 2.515 -0.4095 -177.6139 0.8467 -178.6105 177.6646 -1.7925 0.6026 -179.0012 177.8062 -1.7975 -0.6499 178.1381 178.807 -2.4051 -0.0714 -178.8563 179.5321 0.7473 -84.1654 35.0071 156.3099 94.5842 -146.2433 -24.9405 177.9787 -1.0629 2.0609 -176.9807 0.5126 -178.5726 177.2673 -1.8179 -0.8387 179.6861 178.2155 -1.2597 -178.5404 1.0363 0.3015 179.8783 -0.7121 -179.9783 178.7729 -0.4933 0.9705 -179.7617 -178.6173 0.6504 179.4203 -0.6181 0.1236 -179.9147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00320 0.00336 0.01018 0.01041 0.01298 0.01376 0.01532 0.01659 0.01683 0.01728 0.01741 0.01809 0.01822 0.01929 0.01962 0.02015 0.02036 0.02091 0.02179 0.02182 0.02330 0.02494 0.02538 0.02586 0.02604 0.02647 0.02683 0.02731 0.02884 0.02913 0.03027 0.05823 0.06082 0.11151 0.11248 0.11260 0.11447 0.11472 0.11879 0.11936 0.12188 0.12321 0.12341 0.12489 0.12623 0.13250 0.14786 0.15114 0.15764 0.16841 0.17285 0.17440 0.17590 0.18357 0.18618 0.18940 0.19322 0.19880 0.20076 0.20176 0.21663 0.22516 0.22845 0.23090 0.24474 0.24745 0.26842 0.28241 0.29650 0.30157 0.31367 0.31597 0.33329 0.33590 0.34111 0.34554 0.34873 0.35623 0.35883 0.36090 0.36113 0.36251 0.36492 0.36637 0.36825 0.37005 0.37207 0.38691 0.39213 0.39597 0.39802 0.40325 0.41448 0.42045 0.42897 0.44417 0.45106 0.45311 0.45864 0.46344 0.46406 0.46544 0.46604 0.51017 0.51719 0.51837 0.58860 0.58936 0.75360 0.75604 Angle between quadratic step and forces= 82.41 degrees. 1 2 0.00007412 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 2.73546 2.74232 2.73552 2.70251 2.65429 2.61225 2.76385 2.62917 2.04840 2.64973 2.04679 2.64726 2.04535 2.76325 2.67043 2.66918 2.62483 2.05073 2.62626 2.05065 2.65376 2.05440 2.65210 2.05422 2.84935 2.65434 2.70242 2.62926 2.04856 2.61219 2.64725 2.04533 2.64966 2.04674 2.76326 2.07529 2.06941 2.06841 2.33342 2.33295 2.33291 2.33340 2.20876 1.86655 2.20787 1.90152 2.29000 2.08988 2.11637 1.87752 2.28914 2.08215 2.11165 2.08925 2.04931 2.13875 2.09510 2.08702 2.11403 2.08210 2.14102 2.06940 2.07269 2.11367 2.11433 2.05518 2.10954 2.08535 2.08697 2.10946 2.08611 2.08660 2.11641 2.08288 2.08385 2.11655 2.08281 2.08380 2.05912 2.10979 2.11408 2.29027 1.90143 2.08974 2.08221 2.11178 2.08908 1.87770 2.28890 2.11645 2.08709 2.11404 2.08202 2.04946 2.13864 2.09506 2.14083 2.07306 2.06922 1.93171 1.94484 1.94701 1.87075 1.87451 1.89185 2.05978 2.06284 2.16057 2.06265 2.06005 2.16049 3.13986 0.06440 -0.00255 -3.07800 -2.45163 0.68764 0.69093 -2.45299 -3.08025 -0.00406 0.06053 3.13672 -3.11666 0.00800 -0.03236 3.09229 3.10614 -0.01807 0.03660 -3.08761 0.00542 3.13933 -3.11473 0.01918 -0.01043 3.11304 3.11193 -0.04778 -0.01482 3.13627 3.10962 -0.02248 0.01725 -3.13768 -3.11686 0.01139 -0.01273 -3.14096 3.11954 -0.00869 3.13901 -0.00193 -0.01539 3.12686 3.13402 0.04791 -0.00533 -3.09143 3.13670 0.04389 -0.00715 -3.09995 0.01478 -3.11734 3.10083 -0.03129 0.01052 -3.12416 3.10330 -0.03137 -0.01134 3.10910 3.12077 -0.04198 -0.00125 -3.12163 3.13343 0.01304 -1.46896 0.61099 2.72812 1.65080 -2.55243 -0.43529 3.10631 -0.01855 0.03597 -3.08890 0.00895 -3.11668 3.09390 -0.03173 -0.01464 3.13611 3.11045 -0.02199 -3.11612 0.01809 0.00526 3.13947 -0.01243 -3.14121 3.12018 -0.00861 0.01694 -3.13743 -3.11746 0.01135 3.13147 -0.01079 0.00216 -3.14010 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00027 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00021 0.00023 0.00021 0.00023 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00027 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00021 0.00023 0.00021 0.00023 2.73546 2.74233 2.73552 2.70251 2.65428 2.61226 2.76384 2.62917 2.04840 2.64972 2.04679 2.64726 2.04535 2.76325 2.67042 2.66918 2.62483 2.05073 2.62625 2.05065 2.65375 2.05441 2.65209 2.05423 2.84935 2.65433 2.70241 2.62927 2.04857 2.61219 2.64725 2.04533 2.64965 2.04674 2.76327 2.07529 2.06940 2.06841 2.33342 2.33295 2.33291 2.33340 2.20876 1.86655 2.20787 1.90151 2.29000 2.08988 2.11636 1.87753 2.28914 2.08216 2.11165 2.08925 2.04932 2.13875 2.09508 2.08702 2.11403 2.08209 2.14100 2.06941 2.07270 2.11367 2.11433 2.05518 2.10955 2.08535 2.08697 2.10946 2.08610 2.08660 2.11641 2.08288 2.08385 2.11655 2.08281 2.08380 2.05911 2.10980 2.11407 2.29027 1.90143 2.08974 2.08221 2.11177 2.08908 1.87770 2.28891 2.11644 2.08709 2.11405 2.08201 2.04947 2.13864 2.09505 2.14082 2.07307 2.06923 1.93171 1.94485 1.94701 1.87076 1.87450 1.89185 2.05976 2.06283 2.16060 2.06264 2.06003 2.16052 3.13986 0.06440 -0.00253 -3.07799 -2.45160 0.68768 0.69095 -2.45296 -3.08026 -0.00407 0.06053 3.13672 -3.11666 0.00799 -0.03236 3.09229 3.10615 -0.01806 0.03660 -3.08760 0.00542 3.13933 -3.11472 0.01919 -0.01042 3.11305 3.11193 -0.04778 -0.01481 3.13628 3.10962 -0.02248 0.01725 -3.13768 -3.11685 0.01140 -0.01274 -3.14097 3.11953 -0.00870 3.13905 -0.00189 -0.01535 3.12689 3.13402 0.04791 -0.00533 -3.09144 3.13669 0.04389 -0.00714 -3.09994 0.01478 -3.11734 3.10084 -0.03128 0.01051 -3.12416 3.10330 -0.03137 -0.01134 3.10909 3.12077 -0.04198 -0.00124 -3.12162 3.13343 0.01305 -1.46923 0.61073 2.72786 1.65053 -2.55269 -0.43556 3.10630 -0.01856 0.03595 -3.08891 0.00895 -3.11668 3.09390 -0.03173 -0.01462 3.13613 3.11046 -0.02198 -3.11611 0.01809 0.00527 3.13948 -0.01243 -3.14122 3.12017 -0.00862 0.01693 -3.13743 -3.11747 0.01135 3.13169 -0.01056 0.00237 -3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000469 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.251608e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.4475 1.4512 1.4476 1.4301 1.4046 1.3823 1.4626 1.3913 1.084 1.4022 1.0831 1.4009 1.0824 1.4622 1.4131 1.4125 1.389 1.0852 1.3898 1.0852 1.4043 1.0871 1.4034 1.087 1.5078 1.4046 1.4301 1.3913 1.0841 1.3823 1.4009 1.0823 1.4021 1.0831 1.4623 1.0982 1.0951 1.0946 1.2348 1.2345 1.2345 1.2348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 126.5525 106.9457 126.5019 108.9489 131.2073 119.7411 121.2589 107.5741 131.158 119.2986 120.9889 119.705 117.4169 122.5414 120.0402 119.5774 121.1248 119.2957 122.6712 118.568 118.7565 121.1046 121.142 117.7533 120.8678 119.482 119.5744 120.8629 119.5251 119.5534 121.2614 119.3405 119.396 121.2694 119.3363 119.3931 117.9787 120.8822 121.1278 131.2228 108.9438 119.733 119.3016 120.9962 119.6954 107.5841 131.1445 121.2635 119.5813 121.1258 119.2908 117.4256 122.5349 120.0382 122.6604 118.7778 118.5578 110.6789 111.4313 111.5555 107.1862 107.4014 108.3951 118.0164 118.192 123.7915 118.181 118.0319 123.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 179.9006 3.6901 -0.1459 -176.3563 -140.4679 39.3989 39.5873 -140.5459 -176.4855 -0.2327 3.4681 179.7209 -178.5712 0.4583 -1.8541 177.1754 177.9687 -1.0353 2.0972 -176.9068 0.3106 179.8703 -178.4606 1.0991 -0.5975 178.3641 178.3007 -2.7377 -0.849 179.6951 178.168 -1.2879 0.9884 -179.7759 -178.5828 0.6528 -0.7296 -179.9639 178.7363 -0.498 179.852 -0.1104 -0.8819 179.1557 179.566 2.7451 -0.3052 -177.126 179.7194 2.515 -0.4095 -177.6139 0.8467 -178.6105 177.6646 -1.7925 0.6026 -179.0012 177.8062 -1.7975 -0.6499 178.1381 178.807 -2.4051 -0.0714 -178.8563 179.5321 0.7473 -84.1654 35.0071 156.3099 94.5842 -146.2433 -24.9405 177.9787 -1.0629 2.0609 -176.9807 0.5126 -178.5726 177.2673 -1.8179 -0.8387 179.6861 178.2155 -1.2597 -178.5404 1.0363 0.3015 179.8783 -0.7121 -179.9783 178.7729 -0.4933 0.9705 -179.7617 -178.6173 0.6504 179.4203 -0.6181 0.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384044338 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.447543 0.000000 2.342018 1.430109 0.000000 2.597526 1.404589 2.451746 0.000000 3.654662 2.451068 1.382342 2.844724 0.000000 3.812483 2.412714 2.795391 1.391295 2.459516 0.000000 2.920743 2.171558 3.442402 1.083966 3.928236 2.146003 0.000000 4.197109 2.770180 2.379491 2.412925 1.402175 1.400870 3.395239 0.000000 4.507970 3.448009 2.166737 3.927245 1.083112 3.431273 5.010483 2.158654 0.000000 4.737186 3.404172 3.877009 2.159621 3.425496 1.082351 2.488042 2.148896 4.302292 0.000000 1.451174 2.589092 3.748249 3.239749 4.994199 4.616194 3.050141 5.313695 5.909660 5.352667 0.000000 2.494319 3.774670 4.772160 4.479200 6.069310 5.837808 4.236280 6.490908 6.910948 6.561296 1.413129 0.000000 2.494209 3.147292 4.478234 3.287508 5.551170 4.632534 2.746515 5.579592 6.549176 5.157835 1.412472 2.418874 0.000000 3.767797 4.959234 6.075758 5.436767 7.338311 6.815571 4.958352 7.628489 8.226124 7.406804 2.437285 1.389000 2.784114 0.000000 2.713783 4.012661 4.750580 4.905559 6.062816 6.183069 4.843770 6.653493 6.792986 6.988317 2.164263 1.085198 3.405775 2.143567 0.000000 3.768282 4.505691 5.850764 4.517216 6.921115 5.828521 3.781128 6.878778 7.928537 6.212355 2.437308 2.784052 1.389756 2.406433 3.868567 0.000000 2.714537 2.915425 4.220655 2.805411 5.121227 4.018658 2.295092 5.002228 6.134667 4.478843 2.164103 3.406264 1.085158 3.868778 4.310051 2.143989 0.000000 4.294034 5.285683 6.560077 5.481643 7.736027 6.840237 4.798484 7.826108 8.702757 7.281893 2.842860 2.434316 2.434301 1.404310 3.411181 1.403429 3.410856 0.000000 4.635276 5.871144 6.901643 6.402563 8.182150 7.764725 5.946005 8.534437 9.024443 8.363786 3.416556 2.142671 3.871107 1.087143 2.457482 3.394339 4.955882 2.157010 0.000000 4.635760 5.181087 6.547038 4.973806 7.508683 6.174855 4.133881 7.315797 8.538178 6.408451 3.416413 3.871030 2.143225 3.394438 4.955610 1.087048 2.457758 2.156109 4.296944 0.000000 1.447576 2.326445 2.334077 3.710192 3.693568 4.679959 4.257308 4.652282 4.255482 5.711239 2.588545 3.146978 3.774399 4.504867 2.915975 4.959589 4.014646 5.284762 5.181272 5.872532 0.000000 2.597740 3.710323 3.664167 5.070869 4.973557 6.082686 5.515789 6.023192 5.383884 7.107973 3.238998 3.286542 4.479351 4.516054 2.807221 5.437441 4.909237 5.479927 4.974811 6.405463 1.404617 0.000000 2.341931 2.333966 1.462565 3.664073 2.590592 4.233791 4.503480 3.800716 2.933627 5.315451 3.747914 4.478294 4.771664 5.850148 4.220844 6.075977 4.751531 6.559519 6.546986 6.902365 1.430061 2.451627 0.000000 3.812694 4.680042 4.233792 6.082672 5.361358 6.914636 6.670047 6.594891 5.501578 7.981550 4.615515 4.631844 5.837858 5.827533 4.020899 6.816212 6.186778 6.838428 6.176308 7.767822 2.412818 1.391346 2.795296 0.000000 2.921238 4.257774 4.503858 5.516118 5.862166 6.670374 5.768885 6.795153 6.366824 7.639551 3.049439 2.744683 4.237099 3.779455 2.296883 4.959499 4.848705 4.796326 4.134916 5.950052 2.171731 1.084052 3.442456 2.146017 0.000000 3.654594 3.693411 2.590424 4.973418 3.282219 5.361307 5.861752 4.656127 3.154658 6.435494 4.993721 5.551128 6.068773 6.920432 5.122062 7.338501 6.064285 7.735081 7.509076 8.183340 2.451052 2.844587 1.382309 2.459356 3.928204 0.000000 4.197317 4.652341 3.800694 6.023198 4.656161 6.594924 6.794869 6.006196 4.552323 7.676901 5.313227 5.579423 6.490739 6.878112 5.004101 7.629002 6.656306 7.824777 7.317016 8.536802 2.770390 2.413015 2.379542 1.400867 3.395334 1.402139 0.000000 4.507761 4.255136 2.933223 5.383590 3.154405 5.501376 6.366301 4.552133 2.674515 6.534188 5.909175 6.549202 6.910228 7.927872 6.135206 8.226162 6.793826 8.701928 8.538354 9.025178 3.447916 3.927092 2.166621 3.431124 5.010443 1.083089 2.158581 0.000000 4.737429 5.711358 5.315460 7.107991 6.435543 7.981574 7.639254 7.676883 6.534370 9.043764 5.351921 5.156861 6.561531 6.211204 4.481410 7.407584 6.992714 7.279693 6.410296 8.367617 3.404262 2.159671 3.876908 1.082342 2.487987 3.425335 2.148834 4.302155 0.000000 5.801584 6.768439 8.062104 6.862693 9.219074 8.186819 6.082800 9.244201 10.198183 8.528020 4.350438 3.815759 3.818049 2.533619 4.676524 2.535929 4.678761 1.507810 2.734335 2.738093 6.759428 6.843089 8.057234 8.164480 6.057376 9.209517 9.227120 10.190951 8.499894 0.000000 6.258833 7.325368 8.556475 7.539137 9.764450 8.883364 6.824584 9.879850 10.708717 9.279176 4.835250 4.270697 4.329294 3.016958 5.083622 3.092969 5.152811 2.156154 3.102583 3.224675 7.080062 6.995920 8.424769 8.255066 6.122152 9.500201 9.396361 10.511377 8.483404 1.098196 0.000000 6.292034 7.287690 8.553628 7.402573 9.719566 8.721005 6.630326 9.765551 10.684240 9.061527 4.864871 4.082944 4.554681 2.718330 4.772743 3.384327 5.488746 2.163176 2.528551 3.698892 7.188145 7.205036 8.501420 8.492706 6.389556 9.621293 9.587001 10.613622 8.777210 1.095083 1.765201 0.000000 6.294221 7.086364 8.448275 6.972907 9.511688 8.223658 6.085018 9.382229 10.532751 8.433498 4.866796 4.578594 4.060204 3.414198 5.516457 2.684645 4.744744 2.164312 3.742743 2.466939 7.391073 7.626078 8.610441 8.979498 6.915557 9.831146 9.966745 10.768231 9.386573 1.094554 1.767217 1.775881 0.000000 5.657675 6.038276 5.046103 7.378252 5.677849 7.823891 8.199674 7.073487 5.332476 8.897848 6.764615 6.960275 7.939370 8.224803 6.313879 9.060514 8.087812 9.214302 8.582927 9.965507 4.232563 3.741888 3.715164 2.464326 4.608593 2.462611 1.462257 2.666007 2.655918 10.584332 10.699832 10.917108 11.358710 0.000000 6.288916 6.405547 5.217524 7.652252 5.551654 7.883006 8.570184 6.946889 4.985347 8.925682 7.528350 7.862698 8.653598 9.178543 7.250897 9.858168 8.686453 10.120818 9.596673 10.726740 4.941650 4.726329 4.096178 3.571133 5.678970 2.716243 2.314987 2.398164 3.882303 11.536086 11.705151 11.891615 12.256813 1.234793 0.000000 6.376974 6.958472 6.099942 8.337044 6.840276 8.894699 9.084037 8.224745 6.548652 9.975264 7.317225 7.321187 8.518503 8.484634 6.610843 9.527072 8.769944 9.537868 8.718471 10.456853 4.929995 4.114200 4.695404 2.723503 4.765641 3.571575 2.316887 3.892643 2.394189 10.822639 10.842941 11.109311 11.669991 1.234543 2.178182 0.000000 5.657480 4.232341 3.715225 3.741620 2.462763 2.464049 4.608296 1.462247 2.666292 2.655565 6.765043 7.939496 6.960333 9.059905 8.084809 8.225311 6.311657 9.215658 9.962795 8.581263 6.038356 7.378405 5.046363 7.824088 8.200072 5.678158 7.073777 5.332713 8.898064 10.603954 11.263764 11.124178 10.677381 7.974787 7.647831 9.177014 0.000000 6.376334 4.929375 4.695207 4.113503 3.571585 2.722858 4.764950 2.316729 3.892884 2.393412 7.317275 8.518450 7.320472 9.526248 8.766583 8.484302 6.606708 9.539065 10.453615 8.715109 6.958188 8.336840 6.099922 8.894610 9.084035 6.840384 8.224828 6.548769 9.975191 10.847067 11.561224 11.372804 10.800694 9.176883 8.877650 10.369219 1.234524 0.000000 6.289259 4.941885 4.096712 4.726359 2.716762 3.571034 5.678867 2.315154 2.398870 3.881954 7.529150 8.653921 7.863411 9.857741 8.683817 9.179707 7.250273 10.122319 10.724386 9.596267 6.406231 7.653040 5.218410 7.883866 8.571202 5.552650 6.947837 4.986302 8.926573 11.552598 12.170551 12.062232 11.695833 7.648452 7.143687 8.878335 1.234782 2.178110 0.000000 0.1918592 0.1523682 0.0860603 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 -1180.22033766860 -1180.22033767 1 0.7707 1.169349084896e+03 -6.905736154913e+03 2.475702021489e+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. 0.7707 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= 3.9000, EpsInf= 2.2220) 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= 1.62D+03 2.34D+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= 4.08D+02 4.76D+00. 117 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 5.70D+00 4.79D-01. 117 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 1.68D-01 7.25D-02. 117 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 1.35D-03 5.32D-03. 117 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 5.45D-06 2.71D-04. 100 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 2.63D-08 1.74D-05. 31 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 1.07D-10 8.43D-07. 3 vectors produced by pass 8 Test12= 5.84D-14 1.00D-09 XBig12= 4.99D-13 5.94D-08. 2 vectors produced by pass 9 Test12= 5.84D-14 1.00D-09 XBig12= 4.01D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 838 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.462 -9.902 480.021 -0.126 0.132 537.922 163.530 -19.762 645.528 -0.496 0.800 664.019 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 0.05614 -0.01948 0.00969 0.01459 -0.00960 -0.00795 -0.00208 0.01470 0.00074 0.00046 -0.01818 0.01613 0.01637 -0.00675 -0.00144 -0.00683 -0.00147 0.01195 0.00079 0.00080 -0.01947 0.01458 0.00967 -0.00795 -0.00208 -0.00959 0.01469 0.00074 0.00046 -0.00300 0.00349 0.00105 0.00072 -0.00533 0.00346 0.00220 -0.00533 0.00220 0.00346 63.10933 -21.90427 10.88933 16.40352 -10.78782 -8.93404 -9.29236 16.52405 3.29074 2.06246 -20.43997 18.12849 18.40233 -7.58608 -6.43482 -7.67821 -6.55331 13.43151 3.51090 3.55840 -21.88875 16.39210 10.87061 -8.93293 -9.28876 -10.78100 16.51286 3.28898 2.06041 -3.37663 15.59882 4.70150 3.23672 -1.72273 -2.09838 -1.33234 -1.72347 -1.33399 -2.09906 22.51898 -7.81599 3.88558 5.85318 -3.84936 -3.18789 -3.31574 5.89619 1.17422 0.73594 -7.29349 6.46870 6.56641 -2.70690 -2.29610 -2.73978 -2.33838 4.79270 1.25278 1.26973 -7.81045 5.84911 3.87890 -3.18749 -3.31446 -3.84693 5.89220 1.17359 0.73521 -1.20486 5.56605 1.67761 1.15494 -0.61471 -0.74875 -0.47541 -0.61498 -0.47600 -0.74900 21.05101 -7.30648 3.63229 5.47163 -3.59843 -2.98008 -3.09960 5.51183 1.09767 0.68796 -6.81804 6.04701 6.13836 -2.53044 -2.14642 -2.56118 -2.18595 4.48027 1.17111 1.18695 -7.30130 5.46782 3.62605 -2.97970 -3.09840 -3.59616 5.50810 1.09709 0.68728 -1.12632 5.20321 1.56825 1.07965 -0.57464 -0.69994 -0.44442 -0.57489 -0.44497 -0.70017 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 0.525349 -0.058973 0.104430 0.128602 -0.050438 -0.030417 -0.003301 0.135576 -0.002747 -0.002490 -0.012505 0.004857 0.005791 -0.017747 -0.001388 -0.018751 -0.001374 0.048632 -0.001140 -0.001104 -0.058919 0.128755 0.104310 -0.030446 -0.003311 -0.050412 0.135491 -0.002746 -0.002486 -0.000372 -0.000854 -0.000683 -0.000993 -0.002725 0.106807 0.072282 -0.002721 0.072365 0.106833 -0.261134 0.036845 -0.052991 -0.062673 0.027365 0.013047 -0.003279 -0.068393 0.003065 0.001187 -0.013561 0.034350 0.036016 -0.005358 0.003372 -0.004223 0.003335 0.003485 -0.000937 -0.000992 0.037298 -0.062659 -0.052774 0.013285 -0.003610 0.027592 -0.068087 0.003215 0.001324 -0.000565 -0.000916 -0.000990 -0.000578 0.001327 -0.053154 -0.035717 0.001338 -0.035703 -0.053104 -0.264215 0.022127 -0.051439 -0.065929 0.023074 0.017370 0.006579 -0.067183 -0.000318 0.001303 0.026067 -0.039208 -0.041807 0.023105 -0.001984 0.022975 -0.001960 -0.052117 0.002077 0.002097 0.021622 -0.066096 -0.051536 0.017161 0.006921 0.022820 -0.067404 -0.000469 0.001163 0.000937 0.001770 0.001674 0.001571 0.001398 -0.053653 -0.036565 0.001384 -0.036662 -0.053729 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 -0.002924 0.000795 -0.002996 -0.017966 0.003351 0.002666 0.000386 -0.009306 0.000247 0.000022 -0.033135 0.064273 0.066393 -0.028035 -0.004477 -0.027683 -0.004473 0.080326 -0.000972 -0.000980 0.000584 -0.017079 -0.002966 0.002579 0.000297 0.003292 -0.009085 0.000253 0.000035 0.002172 0.000663 -0.000279 -0.000271 0.000796 -0.004675 -0.003202 0.000773 -0.002901 -0.004975 0.001476 -0.003301 -0.002560 0.012930 0.000558 -0.001192 -0.001520 -0.001178 0.000071 0.000113 -0.000523 0.013143 -0.010768 0.001647 0.000475 -0.002651 -0.000706 -0.000084 0.000545 -0.000551 0.002956 -0.012298 0.003407 0.001023 0.001457 -0.000822 0.001942 -0.000072 -0.000128 0.000052 0.000865 -0.001048 0.000474 -0.000722 -0.001712 -0.001476 0.000734 0.002067 0.001654 0.000033 0.006749 0.002321 0.000508 0.003191 0.002934 -0.004696 0.003728 0.002082 0.001872 -0.000809 0.021762 -0.018810 0.000196 -0.001042 -0.001393 0.001305 -0.000141 -0.000689 0.000558 -0.006181 -0.000520 -0.002393 -0.003067 0.004334 -0.003007 -0.003809 -0.001951 -0.001869 -0.000021 0.000821 0.000499 -0.001139 0.000222 0.000748 0.000970 -0.000220 -0.000955 -0.000730 -0.0019 -0.0125 0.9999 0.0037 0.9999 0.0125 1.0 -0.0037 0.0019 -0.2642 -0.2611 0.5254 -35.456 -35.043 70.499 -12.651 -12.504 25.156 -11.827 -11.689 23.516 1 C 13 0.9991 -0.0112 0.0415 -0.0427 -0.3632 0.9307 -0.0047 0.9316 0.3634 -0.0591 0.0196 0.0395 -7.933 2.636 5.297 -2.831 0.941 1.89 -2.646 0.879 1.767 2 C 13 0.006 0.8142 -0.5806 0.0248 0.5803 0.814 0.9997 -0.0193 -0.0167 -0.0547 -0.0499 0.1045 -7.336 -6.691 14.027 -2.618 -2.388 5.005 -2.447 -2.232 4.679 3 C 13 -0.0997 -0.4513 0.8868 0.0522 0.8876 0.4576 0.9936 -0.092 0.065 -0.0676 -0.0635 0.1311 -9.077 -8.517 17.594 -3.239 -3.039 6.278 -3.028 -2.841 5.869 4 C 13 0.9991 -0.0427 -0.0057 -0.0148 -0.4646 0.8854 0.0405 0.8845 0.4648 -0.0506 0.0214 0.0292 -6.788 2.87 3.918 -2.422 1.024 1.398 -2.264 0.957 1.307 5 C 13 0.9976 -0.0628 0.0286 0.069 0.8898 -0.4511 0.0029 0.452 0.892 -0.0306 0.0118 0.0189 -4.109 1.579 2.53 -1.466 0.563 0.903 -1.371 0.527 0.844 6 C 13 0.1198 0.9166 0.3815 0.9844 -0.1596 0.0742 -0.1289 -0.3666 0.9214 -0.0052 -0.0035 0.0087 -2.765 -1.856 4.621 -0.987 -0.662 1.649 -0.922 -0.619 1.541 7 H 1 0.0314 0.7792 -0.626 0.0337 0.6252 0.7798 0.9989 -0.0456 -0.0066 -0.0718 -0.0642 0.136 -9.63 -8.621 18.251 -3.436 -3.076 6.512 -3.212 -2.876 6.088 8 C 13 0.9989 -0.0459 0.01 -0.0288 -0.4283 0.9032 0.0372 0.9025 0.4292 -0.0028 -0.0013 0.0041 -1.471 -0.698 2.169 -0.525 -0.249 0.774 -0.491 -0.233 0.724 9 H 1 0.9993 0.0122 -0.0357 -0.0336 0.7182 -0.695 0.0172 0.6957 0.7181 -0.0025 -6.0E-4 0.0031 -1.331 -0.334 1.665 -0.475 -0.119 0.594 -0.444 -0.111 0.555 10 H 1 0.7014 0.7127 0.0131 0.7127 -0.7007 -0.0326 0.0141 -0.0322 0.9994 -0.0462 0.0201 0.0261 -6.198 2.697 3.5 -2.211 0.962 1.249 -2.067 0.9 1.168 11 C 13 -0.5706 0.5914 -0.5698 -0.5521 0.2375 0.7993 0.608 0.7706 0.191 -0.0486 -0.0418 0.0905 -6.526 -5.612 12.138 -2.329 -2.002 4.331 -2.177 -1.872 4.049 12 C 13 -0.5702 0.5717 0.5899 0.5469 -0.2717 0.7919 0.613 0.7742 -0.1577 -0.0496 -0.0428 0.0924 -6.659 -5.742 12.401 -2.376 -2.049 4.425 -2.221 -1.915 4.137 13 C 13 0.7797 0.6258 -0.0222 -0.6171 0.7739 0.1424 0.1063 -0.0973 0.9896 -0.0403 0.017 0.0233 -5.407 2.286 3.122 -1.929 0.816 1.114 -1.804 0.762 1.041 14 C 13 0.8515 0.5202 0.0656 -0.1272 0.0836 0.9883 -0.5087 0.8499 -0.1374 -0.0041 -0.0021 0.0062 -2.181 -1.138 3.319 -0.778 -0.406 1.184 -0.727 -0.38 1.107 15 H 1 0.7912 0.6098 0.0466 -0.6051 0.7916 -0.0853 -0.0889 0.0392 0.9953 -0.0402 0.0171 0.0232 -5.401 2.293 3.107 -1.927 0.818 1.109 -1.801 0.765 1.037 16 C 13 0.8527 0.5211 -0.0369 0.1231 -0.1318 0.9836 -0.5077 0.8433 0.1765 -0.0041 -0.0022 0.0063 -2.176 -1.186 3.362 -0.776 -0.423 1.2 -0.726 -0.396 1.121 17 H 1 -0.6039 0.797 0.0117 0.0078 -0.0088 0.9999 0.797 0.6039 -9.0E-4 -0.0574 -0.0521 0.1095 -7.7 -6.994 14.693 -2.747 -2.495 5.243 -2.568 -2.333 4.901 18 C 13 0.7384 0.6742 0.0152 -0.6387 0.692 0.3364 0.2163 -0.2581 0.9416 -0.002 -4.0E-4 0.0024 -1.076 -0.2 1.276 -0.384 -0.071 0.455 -0.359 -0.067 0.426 19 H 1 0.7282 0.6853 0.0046 -0.6509 0.6937 -0.3085 -0.2147 0.2217 0.9512 -0.002 -3.0E-4 0.0024 -1.083 -0.171 1.254 -0.386 -0.061 0.448 -0.361 -0.057 0.418 20 H 1 0.9993 -0.0085 -0.0373 0.038 0.3282 0.9438 -0.0043 0.9446 -0.3283 -0.059 0.0196 0.0394 -7.922 2.629 5.293 -2.827 0.938 1.889 -2.642 0.877 1.766 21 C 13 0.0929 0.4164 0.9044 0.0534 0.905 -0.4221 0.9942 -0.0875 -0.0618 -0.0676 -0.0634 0.131 -9.071 -8.511 17.582 -3.237 -3.037 6.274 -3.026 -2.839 5.865 22 C 13 0.0017 0.7916 0.611 -0.0292 -0.6107 0.7913 0.9996 -0.0192 0.0221 -0.0546 -0.0498 0.1044 -7.33 -6.685 14.015 -2.616 -2.385 5.001 -2.445 -2.23 4.675 23 C 13 0.9979 -0.0604 -0.0252 0.065 0.8724 0.4844 -0.0072 -0.485 0.8745 -0.0306 0.0118 0.0189 -4.11 1.58 2.53 -1.467 0.564 0.903 -1.371 0.527 0.844 24 C 13 0.1226 0.9297 -0.3474 0.9849 -0.1571 -0.0726 0.1221 0.3333 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