Gaussian 09 GINC-KIMIK2188 EGARCIAP Opt freq EM64L-G09RevD.01 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 240.21399999999988 0 2 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0019,-.0019,-.0958;-.036,-1.1621,-.9608;-.0244,-.7267,-2.3232;-.1458,-2.5316,-.6676;-.0805,-1.6315,-3.3662;-.1968,-3.4491,-1.7119;-.2064,-2.8811,.3564;-.1564,-2.9929,-3.0364;-.0746,-1.323,-4.4043;-.2759,-4.5108,-1.5174;-.003,-.0052,1.3547;-.7401,.9538,2.0864;.7303,-.9684,2.0834;-.7448,.9403,3.4752;-1.351,1.6774,1.5566;.7301,-.9625,3.473;1.3376,-1.6938,1.5521;-.0059,-.0115,4.1973;-1.3383,1.6753,4.0129;1.316,-1.705,4.0086;.0348,1.1631,-.9545;.1412,2.5312,-.6538;.029,.7349,-2.3191;.1954,3.4542,-1.6931;.1964,2.8759,.3723;.0885,1.6451,-3.3572;.1613,3.0049,-3.0202;.0869,1.3419,-4.3968;.2718,4.5149,-1.4928;.016,.0076,5.7046;.7732,.7133,6.0715;-.9483,.3262,6.1143;.2595,-.9771,6.1155;.2038,3.726,-3.8096;-.1969,-3.71,-3.8295; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-147658.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 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 1.07 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 1.07 1.0982 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 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 33 126.5617 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 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 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 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 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 35 6 35 5 35 5 35 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 34 179.8999 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 179.5629 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 0.10000e-02 0.10000e-05 F 35 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= 330 RedAO= T EigKep= 3.24D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Berny optimization. local minimum Step number 5 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00658 0.01448 0.01470 0.01585 0.01613 0.01660 0.01773 0.01800 0.01811 0.01841 0.01931 0.01950 0.02057 0.02060 0.02061 0.02082 0.02091 0.02099 0.02111 0.02114 0.02114 0.02143 0.02146 0.02148 0.02151 0.02162 0.02163 0.02208 0.02209 0.02987 0.07050 0.07180 0.13004 0.15969 0.15987 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16351 0.21407 0.21999 0.22001 0.22555 0.22592 0.23040 0.24116 0.24448 0.24954 0.24980 0.24992 0.25000 0.25003 0.26317 0.31669 0.33883 0.34239 0.34300 0.34656 0.35012 0.35160 0.35171 0.35391 0.35461 0.35492 0.35541 0.35641 0.35690 0.35725 0.35844 0.36940 0.37230 0.37806 0.38259 0.38708 0.39741 0.41280 0.41381 0.41854 0.43029 0.43870 0.43980 0.44211 0.44623 0.45002 0.45336 0.45931 0.46156 0.46198 0.47609 0.48188 0.51719 -1.20620057e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.73914 2.74934 2.73919 2.70137 2.65272 2.62529 2.76449 2.63950 2.05087 2.65023 2.05433 2.64974 2.05326 2.05311 2.66916 2.66771 2.62780 2.05104 2.62934 2.05097 2.65209 2.05545 2.65043 2.05526 2.85203 2.65271 2.70129 2.63950 2.05091 2.62530 2.64974 2.05327 2.65023 2.05433 2.05311 2.07556 2.07006 2.06908 2.20838 1.86762 2.20718 1.89943 2.29561 2.08658 2.10814 1.87912 2.29579 2.07964 2.10709 2.09634 2.07659 2.10659 2.09998 2.10977 2.08590 2.08748 2.10512 2.08840 2.08960 2.11657 2.11742 2.04920 2.11323 2.08240 2.08661 2.11312 2.08305 2.08634 2.11734 2.08239 2.08342 2.11749 2.08231 2.08337 2.05596 2.11143 2.11560 2.29554 1.89947 2.08661 2.07962 2.10710 2.09634 1.87909 2.29584 2.10813 2.10977 2.08591 2.08748 2.07660 2.10659 2.09997 2.10511 2.08961 2.08840 1.93628 1.94520 1.94654 1.86983 1.87331 1.88930 3.13947 0.05996 -0.00265 -3.08217 -2.45317 0.68562 0.68906 -2.45534 -3.08295 -0.00326 0.05811 3.13780 -3.11892 0.00740 -0.03074 3.09557 3.10771 -0.01735 0.03367 -3.09139 0.00658 3.14044 -3.11556 0.01829 -0.00936 3.11499 3.11470 -0.04414 -0.01339 3.13642 3.11177 -0.02160 0.01419 -3.13983 -3.11969 0.00948 -0.01095 -3.14011 3.12242 -0.00674 3.13673 0.04202 -0.00217 -3.09688 3.13969 0.03765 -0.00460 -3.10664 0.00892 -3.12255 3.10352 -0.02795 0.00483 -3.12948 3.10679 -0.02751 -0.00859 3.11184 3.12287 -0.03988 0.00177 -3.11860 3.13607 0.01570 -1.46692 0.61514 2.72893 1.65278 -2.54834 -0.43455 3.10775 -0.01762 0.03352 -3.09185 0.00777 -3.11879 3.09610 -0.03047 -0.01346 3.13633 3.11201 -0.02138 -3.11603 0.01791 0.00643 3.14038 -0.01076 -3.14004 3.12262 -0.00666 0.01412 -3.13978 -3.11986 0.00943 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 0.00004 0.00006 -0.00009 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00005 -0.00008 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00007 0.00008 -0.00011 -0.00011 -0.00018 -0.00017 0.00000 -0.00004 0.00006 0.00002 -0.00007 -0.00007 -0.00007 -0.00008 0.00006 0.00006 0.00006 0.00006 0.00001 -0.00001 0.00003 0.00000 0.00005 0.00006 0.00004 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00007 0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00001 0.00006 0.00001 0.00005 -0.00002 0.00007 -0.00002 0.00007 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00009 -0.00007 -0.00003 0.00005 -0.00004 0.00004 0.00003 -0.00006 0.00001 -0.00007 0.00070 0.00067 0.00067 0.00078 0.00076 0.00076 -0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00005 0.00003 0.00001 -0.00003 0.00005 0.00005 -0.00011 -0.00003 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00004 0.00005 0.00005 -0.00010 0.00000 -0.00003 0.00002 -0.00005 0.00005 0.00000 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00006 0.00007 -0.00017 -0.00016 -0.00023 -0.00023 0.00001 -0.00004 0.00006 0.00002 -0.00007 -0.00007 -0.00007 -0.00007 0.00006 0.00006 0.00006 0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00006 0.00004 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00007 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00001 0.00006 -0.00001 0.00007 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00008 -0.00006 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00006 0.00075 0.00072 0.00073 0.00082 0.00078 0.00080 -0.00001 0.00001 0.00004 0.00005 0.00000 -0.00002 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 2.73912 2.74930 2.73916 2.70140 2.65270 2.62533 2.76448 2.63953 2.05089 2.65022 2.05430 2.64974 2.05323 2.05313 2.66918 2.66772 2.62778 2.05103 2.62933 2.05096 2.65210 2.05545 2.65043 2.05526 2.85200 2.65269 2.70130 2.63954 2.05093 2.62534 2.64975 2.05323 2.65022 2.05430 2.05312 2.07556 2.07007 2.06907 2.20837 1.86766 2.20715 1.89940 2.29569 2.08653 2.10817 1.87913 2.29576 2.07969 2.10714 2.09623 2.07656 2.10661 2.09998 2.10972 2.08595 2.08748 2.10516 2.08838 2.08958 2.11655 2.11742 2.04921 2.11321 2.08242 2.08660 2.11311 2.08308 2.08632 2.11733 2.08239 2.08342 2.11748 2.08232 2.08337 2.05598 2.11140 2.11561 2.29560 1.89944 2.08658 2.07968 2.10715 2.09625 1.87910 2.29581 2.10816 2.10972 2.08595 2.08748 2.07657 2.10661 2.09998 2.10515 2.08959 2.08838 1.93626 1.94519 1.94654 1.86983 1.87334 1.88932 3.13948 0.05998 -0.00259 -3.08210 -2.45334 0.68546 0.68883 -2.45556 -3.08294 -0.00329 0.05817 3.13782 -3.11898 0.00733 -0.03081 3.09550 3.10776 -0.01729 0.03373 -3.09132 0.00661 3.14042 -3.11554 0.01828 -0.00931 3.11504 3.11474 -0.04408 -0.01340 3.13640 3.11176 -0.02163 0.01422 -3.13983 -3.11962 0.00951 -0.01099 -3.14011 3.12239 -0.00673 3.13674 0.04207 -0.00217 -3.09684 3.13968 0.03772 -0.00461 -3.10657 0.00894 -3.12253 3.10349 -0.02797 0.00482 -3.12946 3.10671 -0.02757 -0.00862 3.11188 3.12284 -0.03985 0.00180 -3.11864 3.13607 0.01563 -1.46617 0.61586 2.72966 1.65360 -2.54755 -0.43376 3.10774 -0.01762 0.03356 -3.09180 0.00777 -3.11881 3.09606 -0.03052 -0.01347 3.13632 3.11199 -0.02140 -3.11603 0.01790 0.00645 3.14037 -0.01079 -3.14004 3.12260 -0.00666 0.01414 -3.13978 -3.11982 0.00945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001027 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.214958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 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 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4495 1.4549 1.4495 1.4295 1.4038 1.3892 1.4629 1.3968 1.0853 1.4024 1.0871 1.4022 1.0865 1.0865 1.4125 1.4117 1.3906 1.0854 1.3914 1.0853 1.4034 1.0877 1.4025 1.0876 1.5092 1.4038 1.4295 1.3968 1.0853 1.3892 1.4022 1.0865 1.4024 1.0871 1.0865 1.0983 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 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 33 126.5309 107.0069 126.4622 108.8291 131.5289 119.5521 120.7876 107.6658 131.5393 119.1545 120.7274 120.1113 118.9799 120.6988 120.3198 120.881 119.5135 119.6039 120.6147 119.6563 119.7252 121.2704 121.3191 117.4103 121.0789 119.3129 119.5542 121.0729 119.3501 119.5385 121.3144 119.312 119.371 121.3232 119.3075 119.368 117.798 120.9758 121.2148 131.5248 108.8315 119.5542 119.1537 120.7281 120.1116 107.664 131.5419 120.7871 120.8808 119.5136 119.604 118.9803 120.6986 120.3197 120.6141 119.7257 119.6565 110.9409 111.4519 111.5283 107.1336 107.3328 108.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 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 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 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 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 35 6 35 5 35 5 35 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 24 179.8784 3.4354 -0.1521 -176.5951 -140.5562 39.2833 39.4801 -140.6804 -176.6398 -0.1867 3.3297 179.7828 -178.7007 0.4238 -1.7613 177.3633 178.0585 -0.9939 1.9291 -177.1233 0.3773 179.9337 -178.5082 1.0482 -0.5361 178.4756 178.4591 -2.5292 -0.7672 179.7038 178.2912 -1.2378 0.813 -179.8988 -178.7451 0.543 -0.6274 -179.915 178.9012 -0.3864 179.7213 2.4075 -0.1242 -177.438 179.891 2.1574 -0.2635 -177.9972 0.511 -178.909 177.8184 -1.6016 0.2766 -179.3058 178.006 -1.5763 -0.4921 178.2953 178.9275 -2.285 0.1017 -178.6827 179.6838 0.8994 -84.0484 35.2452 156.356 94.6975 -146.009 -24.8982 178.0608 -1.0097 1.9204 -177.1501 0.4454 -178.6936 177.3933 -1.7457 -0.7715 179.6987 178.3049 -1.225 -178.5356 1.0264 0.3682 179.9302 -0.6164 -179.9109 178.9131 -0.3815 0.8089 -179.8961 -178.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0308051879 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 240.21399999999988 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AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0014,-.002,-.0948;-.0377,-1.1643,-.9601;-.0259,-.7269,-2.321;-.1442,-2.5345,-.6741;-.082,-1.6439,-3.3631;-.1958,-3.4479,-1.7296;-.2016,-2.8841,.3517;-.1587,-3.0114,-3.0615;-.074,-1.3096,-4.3975;-.2734,-4.5102,-1.5148;-.0024,-.0051,1.3601;-.74,.9495,2.0948;.7308,-.9637,2.0924;-.7427,.9394,3.4853;-1.3482,1.6747,1.5635;.7281,-.9605,3.4837;1.3349,-1.6916,1.5602;-.0059,-.0108,4.2092;-1.3352,1.6769,4.0221;1.3123,-1.7055,4.019;.0367,1.165,-.9538;.1418,2.5336,-.6601;.0288,.7349,-2.317;.1959,3.4527,-1.7104;.1959,2.8777,.3678;.0875,1.6575,-3.354;.1629,3.0234,-3.0449;.0825,1.3288,-4.3902;.2723,4.5139,-1.4898;.0162,.0088,5.7182;.7711,.7142,6.0906;-.9495,.3229,6.129;.2595,-.9765,6.1292;.2076,3.7545,-3.8473;-.2014,-3.7382,-3.868; 0.000000 1.449490 0.000000 2.341367 1.429504 0.000000 2.601848 1.403760 2.448157 0.000000 3.658436 2.450815 1.389243 2.833330 0.000000 3.818971 2.414928 2.789677 1.396761 2.436361 0.000000 2.923311 2.169149 3.439095 1.085276 3.918200 2.156325 0.000000 4.228802 2.800442 2.405157 2.434644 1.402441 1.402181 3.415921 0.000000 4.497608 3.440694 2.157275 3.920331 1.087105 3.421261 5.005036 2.165169 0.000000 4.734362 3.399720 3.876091 2.150993 3.415903 1.086540 2.476577 2.156833 4.311990 0.000000 1.454888 2.593901 3.751251 3.249039 5.000070 4.629972 3.056992 5.349147 5.903978 5.351149 0.000000 2.499023 3.780700 4.776953 4.490003 6.078425 5.853119 4.245499 6.527960 6.906302 6.561645 1.412459 0.000000 2.498952 3.154080 4.483998 3.299454 5.557465 4.651554 2.754455 5.616676 6.548730 5.157286 1.411689 2.413250 0.000000 3.775295 4.968308 6.083038 5.452238 7.349196 6.836834 4.973000 7.668829 8.224598 7.410758 2.440609 1.390574 2.780879 0.000000 2.715720 4.018228 4.754545 4.916735 6.073566 6.197885 4.854428 6.690720 6.787027 6.991751 2.161975 1.085364 3.400471 2.144902 0.000000 3.775825 4.513915 5.858136 4.530566 6.928384 5.849722 3.791296 6.916164 7.929650 6.211979 2.440570 2.780761 1.391386 2.402639 3.865541 0.000000 2.716494 2.917785 4.224389 2.808914 5.123301 4.031101 2.289781 5.033168 6.133895 4.470597 2.161656 3.400944 1.085329 3.865814 4.304746 2.145434 0.000000 4.304047 5.296562 6.569399 5.498691 7.746829 6.864366 4.814003 7.867118 8.704472 7.285694 2.849160 2.435550 2.435592 1.403428 3.412066 1.402547 3.411839 0.000000 4.641779 5.880290 6.908455 6.419390 8.193837 7.787372 5.963110 8.575646 9.022143 8.370467 3.419267 2.144233 3.868452 1.087696 2.458571 3.391559 4.953476 2.156404 0.000000 4.642320 5.187148 6.553137 4.983359 7.512870 6.193248 4.138833 7.348699 8.539097 6.403415 3.419033 3.868300 2.144829 3.391643 4.953122 1.087595 2.458977 2.155498 4.295333 0.000000 1.449516 2.330490 2.335060 3.714447 3.702533 4.683437 4.260959 4.682189 4.242080 5.711248 2.593142 3.153314 3.780473 4.512628 2.917967 4.968611 4.020575 5.295351 5.186812 5.881758 0.000000 2.601824 3.714442 3.663058 5.076227 4.980777 6.085768 5.522056 6.050169 5.365212 7.107624 3.247582 3.297929 4.489367 4.528610 2.811068 5.451981 4.919921 5.496000 4.983757 6.421389 1.403752 0.000000 2.341387 2.335123 1.462905 3.663094 2.601057 4.229857 4.502471 3.824195 2.918798 5.314705 3.750918 4.483386 4.777091 5.856930 4.223453 6.083743 4.756698 6.568775 6.552188 6.909977 1.429459 2.448137 0.000000 3.818966 4.683472 4.229856 6.085794 5.365095 6.911785 6.675752 6.613333 5.474785 7.979144 4.628587 4.649941 5.852572 5.847560 4.032919 6.836636 6.201486 6.861427 6.193499 7.789759 2.414914 1.396764 2.789673 0.000000 2.923272 4.260947 4.502450 5.522060 5.868700 6.675742 5.775466 6.824030 6.349381 7.638401 3.055175 2.752507 4.244596 3.789048 2.293690 4.972323 4.857714 4.810445 4.140001 5.965161 2.169167 1.085296 3.439097 2.156347 0.000000 3.658457 3.702613 2.601090 4.980829 3.305782 5.365116 5.868728 4.684533 3.149437 6.446197 4.999482 5.556549 6.078457 6.926841 5.122834 7.349772 6.076314 7.745605 7.512027 8.195802 2.450776 2.833314 1.389249 2.436354 3.918211 0.000000 4.228818 4.682257 3.824218 6.050214 4.684530 6.613349 6.824054 6.043361 4.545410 7.699751 5.348121 5.615357 6.527692 6.914223 5.033830 7.669009 6.694109 7.864895 7.348376 8.577985 2.800421 2.434645 2.405166 1.402182 3.415945 1.402439 0.000000 4.497630 4.242172 2.918845 5.365274 3.149459 5.474821 6.349415 4.545432 2.643098 6.518326 5.903583 6.547936 6.906503 7.928205 6.132974 8.225381 6.789573 8.703604 8.537984 9.024093 3.440649 3.920313 2.157278 3.421254 5.005048 1.087103 2.165164 0.000000 4.734349 5.711280 5.314709 7.107650 6.446184 7.979149 7.638409 7.699743 6.518301 9.040593 5.349563 5.155434 6.560944 6.209561 4.473167 7.410294 6.995660 7.282050 6.404094 8.373100 3.399710 2.150998 3.876090 1.086541 2.476595 3.415900 2.156835 4.311990 0.000000 5.813013 6.780716 8.072854 6.881517 9.230959 8.213547 6.100380 9.286306 10.201637 8.533520 4.358153 3.819148 3.821376 2.535280 4.679537 2.537504 4.681799 1.509228 2.736006 2.739678 6.771417 6.860980 8.067918 8.190106 6.073676 9.221058 9.268255 10.194431 8.503887 0.000000 6.274487 7.341349 8.571294 7.560001 9.780664 8.911428 6.843158 9.925066 10.714991 9.285909 4.847022 4.278517 4.336257 3.021590 5.090048 3.098769 5.160507 2.160790 3.105194 3.231028 7.096891 7.019855 8.440334 8.287761 6.145082 9.516194 9.442424 10.521388 8.494018 1.098338 0.000000 6.303945 7.300536 8.564856 7.422610 9.732439 8.748914 6.649833 9.808586 10.688236 9.068806 4.873073 4.087944 4.557737 2.722460 4.778053 3.385039 5.490943 2.164945 2.534022 3.698929 7.200485 7.222860 8.512405 8.518487 6.405473 9.632415 9.627544 10.617445 8.780798 1.095429 1.764996 0.000000 6.305233 7.097999 8.458683 6.991108 9.521875 8.250795 6.101709 9.422624 10.537269 8.438143 4.874095 4.580948 4.064286 3.415416 5.518962 2.686688 4.748055 2.165498 3.744799 2.468380 7.402970 7.643905 8.620924 9.004569 6.931983 9.843718 10.008597 10.770509 9.391107 1.094911 1.766841 1.774815 0.000000 5.313771 5.708851 4.739987 7.052979 5.427800 7.518124 7.865728 6.821201 5.101706 8.600977 6.426122 6.638831 7.603609 7.911697 6.001884 8.731912 7.757027 8.895521 8.283898 9.639012 3.886815 3.413662 3.389922 2.158072 4.305340 2.157562 1.086460 2.488837 2.477663 10.274501 10.407827 10.613230 11.041529 0.000000 5.313756 3.886838 3.389915 3.413659 2.157564 2.158067 4.305313 1.086462 2.488840 2.477654 6.427187 7.603887 6.640232 8.731762 7.753445 7.913760 6.001131 8.897967 9.636474 8.284202 5.708778 7.052931 4.739957 7.518102 7.865705 5.427794 6.821193 5.101717 8.600967 10.294747 10.951889 10.816256 10.381901 7.503833 0.000000 0.5305018 0.2511580 0.1748527 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= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 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= 330 RedAO= T EigKep= 3.17D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 0.7733 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 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 H H 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 1 1 0.06211 -0.02250 0.01137 0.01675 -0.00880 -0.01060 -0.00230 0.01620 0.00056 0.00073 -0.02131 0.01763 0.01788 -0.00704 -0.00150 -0.00713 -0.00153 0.01188 0.00084 0.00085 -0.02250 0.01675 0.01135 -0.01059 -0.00230 -0.00880 0.01619 0.00056 0.00073 -0.00298 0.00321 0.00098 0.00068 -0.00236 -0.00236 69.81923 -25.29895 12.77971 18.83345 -9.89405 -11.91441 -10.28945 18.21462 2.50300 3.26102 -23.95270 19.81640 20.09551 -7.91799 -6.71954 -8.01955 -6.84618 13.35348 3.73591 3.77719 -25.28875 18.82552 12.76285 -11.91077 -10.28710 -9.89109 18.20457 2.50346 3.25827 -3.35568 14.36579 4.37402 3.01867 -10.54576 -10.55107 24.91324 -9.02730 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6.897 8 C 13 0.9985 -0.0553 0.0013 -0.0215 -0.3664 0.9302 0.0509 0.9288 0.3671 -0.0029 1.0E-4 0.0029 -1.57 0.042 1.528 -0.56 0.015 0.545 -0.524 0.014 0.51 9 H 1 0.9996 -0.0231 -0.0139 0.0129 0.8641 -0.5032 0.0237 0.5028 0.8641 -0.0026 -6.0E-4 0.0032 -1.363 -0.319 1.683 -0.487 -0.114 0.6 -0.455 -0.106 0.561 10 H 1 0.7844 0.6202 0.0017 -0.6202 0.7843 0.0129 0.0066 -0.0112 0.9999 -0.0622 0.0262 0.036 -8.351 3.513 4.837 -2.98 1.254 1.726 -2.785 1.172 1.614 11 C 13 -0.5851 0.5992 -0.5464 -0.5201 0.2397 0.8198 0.6222 0.7639 0.1714 -0.0507 -0.0429 0.0936 -6.81 -5.753 12.563 -2.43 -2.053 4.483 -2.271 -1.919 4.19 12 C 13 -0.5839 0.5987 0.5483 0.5161 -0.2475 0.82 0.6266 0.7617 -0.1645 -0.0518 -0.0439 0.0957 -6.948 -5.889 12.836 -2.479 -2.101 4.58 -2.318 -1.964 4.282 13 C 13 0.7865 0.6175 -0.0096 -0.61 0.7792 0.1439 0.0963 -0.1073 0.9896 -0.0433 0.0183 0.0251 -5.815 2.449 3.365 -2.075 0.874 1.201 -1.94 0.817 1.123 14 C 13 0.8627 0.5039 0.0431 -0.1094 0.1027 0.9887 -0.4938 0.8576 -0.1437 -0.0042 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1.64235188e-02 5.58314145e-01 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 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 1 1 -0.000013076 -0.000001154 -0.002915956 -0.000419291 -0.002550424 0.000221537 0.000331925 0.007427671 0.003367569 0.000099223 0.000909912 0.004179522 -0.000299910 -0.008659111 0.005996657 0.000526573 0.006701533 -0.005978343 0.000034829 0.000886147 0.001655216 0.000016016 0.000781785 -0.000263085 0.000119913 0.002062652 -0.001724730 -0.000148197 -0.002202884 0.001653039 0.000067259 -0.000033358 0.001013762 0.000461457 -0.001861516 -0.000196144 -0.000430261 0.001942188 -0.000238687 0.001078946 -0.001069900 0.001189753 0.000246607 -0.000036189 -0.000418999 -0.001081260 0.001088159 0.001211068 -0.000280785 0.000011220 -0.000429325 -0.000265268 -0.000303078 -0.000946264 -0.000144945 0.000267524 0.000406892 0.000108266 -0.000274408 0.000410037 0.000413941 0.002570797 0.000222981 -0.000094772 -0.000906958 0.004190290 -0.000357912 -0.007460031 0.003275688 -0.000497157 -0.006661197 -0.005990051 -0.000029320 -0.000920562 0.001617558 0.000264600 0.008621659 0.006017671 -0.000025023 -0.000806817 -0.000248696 -0.000108261 -0.002058707 -0.001755922 0.000142142 0.002196941 0.001663995 0.000490941 0.000584513 0.000034604 0.000020375 -0.000022610 0.000572542 -0.000149938 -0.000156299 0.000358782 -0.000115996 -0.000133127 0.000307989 0.000585251 0.008680359 -0.009195720 -0.000546892 -0.008614731 -0.009265233 0.009265233 0.003013229 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7731 0.7731 0.7730 open 1 1 1 -771.202492914078 -771.202537782521 -0.000044868443 -771.202538167315 -0.000000384794 -771.202538610331 -0.000000443017 -771.202538657075 -0.000000046743 -771.202538662139 -0.000000005064 -771.202538663521 -0.000000001382 -771.202538663924 -0.000000000404 -771.202538664310 -0.000000000386 -771.202538664385 -0.000000000075 -771.202538664403 -0.000000000018 -771.202538664 11 0.7730 7.636577992713e+02 -4.488569775437e+03 1.602280810906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=3001587920. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 2519471109 LenX= 2519471109 LenY= 2519361768 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7730 (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 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 H H 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 1 1 0.06318 -0.02248 0.01127 0.01687 -0.00894 -0.01067 -0.00232 0.01620 0.00057 0.00073 -0.02136 0.01774 0.01801 -0.00689 -0.00148 -0.00697 -0.00151 0.01158 0.00082 0.00083 -0.02247 0.01686 0.01126 -0.01066 -0.00232 -0.00894 0.01619 0.00057 0.00073 -0.00292 0.00312 0.00096 0.00066 -0.00236 -0.00236 71.02937 -25.27081 12.66875 18.96724 -10.05230 -11.98971 -10.36256 18.21133 2.54642 3.24457 -24.00822 19.93965 20.24723 -7.74719 -6.62922 -7.83981 -6.75330 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1.862 -1.115 -0.625 1.74 7 H 1 -0.0365 -0.6936 0.7194 0.0474 0.7179 0.6945 0.9982 -0.0594 -0.0067 -0.0791 -0.0721 0.1512 -10.618 -9.678 20.296 -3.789 -3.453 7.242 -3.542 -3.228 6.77 8 C 13 0.9985 -0.0552 0.0015 -0.0245 -0.4187 0.9078 0.0495 0.9064 0.4195 -0.0029 -1.0E-4 0.003 -1.569 -0.039 1.607 -0.56 -0.014 0.573 -0.523 -0.013 0.536 9 H 1 0.9996 -0.0216 -0.0186 0.0082 0.8424 -0.5387 0.0273 0.5384 0.8423 -0.0025 -7.0E-4 0.0033 -1.35 -0.398 1.748 -0.482 -0.142 0.624 -0.45 -0.133 0.583 10 H 1 0.7816 0.6238 0.0016 -0.6237 0.7815 0.0128 0.0067 -0.011 0.9999 -0.0611 0.0256 0.0355 -8.199 3.431 4.767 -2.925 1.224 1.701 -2.735 1.145 1.59 11 C 13 -0.5854 0.6004 -0.5448 -0.5207 0.2366 0.8203 0.6214 0.7639 0.1742 -0.0501 -0.0421 0.0923 -6.726 -5.656 12.381 -2.4 -2.018 4.418 -2.243 -1.886 4.13 12 C 13 -0.5838 0.6004 0.5466 0.5163 -0.2451 0.8206 0.6266 0.7612 -0.1669 -0.0511 -0.0431 0.0943 -6.861 -5.788 12.649 -2.448 -2.065 4.513 -2.288 -1.931 4.219 13 C 13 0.7876 0.6161 -0.0129 -0.6093 0.7817 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2.10021 2.11069 2.13109 2.13771 2.14973 2.16091 2.18134 2.19520 2.20885 2.21336 2.23289 2.24473 2.25007 2.25907 2.27203 2.27694 2.29359 2.29867 2.32038 2.32520 2.34377 2.35491 2.38246 2.40976 2.41213 2.44313 2.44765 2.51123 2.53886 2.54420 2.59762 2.61085 2.64009 2.64093 2.64688 2.66092 2.67538 2.67665 2.68961 2.69973 2.71325 2.74684 2.76001 2.78581 2.79371 2.81617 2.85017 2.87232 2.87237 2.94154 2.94976 2.98587 3.00517 3.14866 3.18110 3.32304 3.35273 3.43112 3.51132 4.07380 4.08746 4.09151 4.09765 4.10209 4.12114 4.13636 4.14560 4.16924 4.20554 4.25329 4.30759 4.33747 4.35268 4.40143 4.43920 4.49792 4.67541 4.81963 4.82089 1.08294768e-02 1.58880790e-02 5.80118626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0275 0.0404 1.4745 1.4753 -119.2278 -102.9923 -93.8254 -2.3733 0.1359 0.2250 -13.8793 2.3562 11.5231 -2.3733 0.1359 0.2250 -0.3389 -0.3757 22.6939 0.4199 0.4936 15.0737 0.8791 1.1748 -10.3205 -11.5626 -238.7725 -2366.1561 -4896.9542 -13.0773 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AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0014,-.002,-.0948;-.0377,-1.1643,-.9601;-.0259,-.7269,-2.321;-.1442,-2.5345,-.6741;-.082,-1.6439,-3.3631;-.1958,-3.4479,-1.7296;-.2016,-2.8841,.3517;-.1587,-3.0114,-3.0615;-.074,-1.3096,-4.3975;-.2734,-4.5102,-1.5148;-.0024,-.0051,1.3601;-.74,.9495,2.0948;.7308,-.9637,2.0924;-.7427,.9394,3.4853;-1.3482,1.6747,1.5635;.7281,-.9605,3.4837;1.3349,-1.6916,1.5602;-.0059,-.0108,4.2092;-1.3352,1.6769,4.0221;1.3123,-1.7055,4.019;.0367,1.165,-.9538;.1418,2.5336,-.6601;.0288,.7349,-2.317;.1959,3.4527,-1.7104;.1959,2.8777,.3678;.0875,1.6575,-3.354;.1629,3.0234,-3.0449;.0825,1.3288,-4.3902;.2723,4.5139,-1.4898;.0162,.0088,5.7182;.7711,.7142,6.0906;-.9495,.3229,6.129;.2595,-.9765,6.1292;.2076,3.7545,-3.8473;-.2014,-3.7382,-3.868; Gaussian 09 GINC-KIMIK2188 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/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/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/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;s8;/rC:-.0014,-.002,-.0948;-.0377,-1.1643,-.9601;-.0259,-.7269,-2.321;-.1442,-2.5345,-.6741;-.082,-1.6439,-3.3631;-.1958,-3.4479,-1.7296;-.2016,-2.8841,.3517;-.1587,-3.0114,-3.0615;-.074,-1.3096,-4.3975;-.2734,-4.5102,-1.5148;-.0024,-.0051,1.3601;-.74,.9495,2.0948;.7308,-.9637,2.0924;-.7427,.9394,3.4853;-1.3482,1.6747,1.5635;.7281,-.9605,3.4837;1.3349,-1.6916,1.5602;-.0059,-.0108,4.2092;-1.3352,1.6769,4.0221;1.3123,-1.7055,4.019;.0367,1.165,-.9538;.1418,2.5336,-.6601;.0288,.7349,-2.317;.1959,3.4527,-1.7104;.1959,2.8777,.3678;.0875,1.6575,-3.354;.1629,3.0234,-3.0449;.0825,1.3288,-4.3902;.2723,4.5139,-1.4898;.0162,.0088,5.7182;.7711,.7142,6.0906;-.9495,.3229,6.129;.2595,-.9765,6.1292;.2076,3.7545,-3.8473;-.2014,-3.7382,-3.868; 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 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 1 1 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 1.0078250 1.0078250 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 1 1 -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 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-147659.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 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 2 11 21 3 4 5 23 6 7 8 9 8 10 35 12 13 14 15 16 17 18 19 18 20 30 22 23 24 25 26 27 29 27 28 34 31 32 33 1.4495 1.4549 1.4495 1.4295 1.4038 1.3892 1.4629 1.3968 1.0853 1.4024 1.0871 1.4022 1.0865 1.0865 1.4125 1.4117 1.3906 1.0854 1.3914 1.0853 1.4034 1.0877 1.4025 1.0876 1.5092 1.4038 1.4295 1.3968 1.0853 1.3892 1.4022 1.0865 1.4024 1.0871 1.0865 1.0983 1.0954 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 11 21 21 3 4 4 5 23 23 6 7 7 8 9 9 8 10 10 6 35 35 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 33 126.5309 107.0069 126.4622 108.8291 131.5289 119.5521 120.7876 107.6658 131.5393 119.1545 120.7274 120.1113 118.9799 120.6988 120.3198 120.881 119.5135 119.6039 120.6147 119.6563 119.7252 121.2704 121.3191 117.4103 121.0789 119.3129 119.5542 121.0729 119.3501 119.5385 121.3144 119.312 119.371 121.3232 119.3075 119.368 117.798 120.9758 121.2148 131.5248 108.8315 119.5542 119.1537 120.7281 120.1116 107.664 131.5419 120.7871 120.8808 119.5136 119.604 118.9803 120.6986 120.3197 120.6141 119.7257 119.6565 110.9409 111.4519 111.5283 107.1336 107.3328 108.249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 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 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 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 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 35 6 35 5 35 5 35 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 34 179.8784 3.4354 -0.1521 -176.5951 -140.5562 39.2833 39.4801 -140.6804 -176.6398 -0.1867 3.3297 179.7828 -178.7007 0.4238 -1.7613 177.3633 178.0585 -0.9939 1.9291 -177.1233 0.3773 179.9337 -178.5082 1.0482 -0.5361 178.4756 178.4591 -2.5292 -0.7672 179.7038 178.2912 -1.2378 0.813 -179.8988 -178.7451 0.543 -0.6274 -179.915 178.9012 -0.3864 179.7213 2.4075 -0.1242 -177.438 179.891 2.1574 -0.2635 -177.9972 0.511 -178.909 177.8184 -1.6016 0.2766 -179.3058 178.006 -1.5763 -0.4921 178.2953 178.9275 -2.285 0.1017 -178.6827 179.6838 0.8994 -84.0484 35.2452 156.356 94.6975 -146.009 -24.8982 178.0608 -1.0097 1.9204 -177.1501 0.4454 -178.6936 177.3933 -1.7457 -0.7715 179.6987 178.3049 -1.225 -178.5356 1.0264 0.3682 179.9302 -0.6164 -179.9109 178.9131 -0.3815 0.8089 -179.8961 -178.7549 0.5402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00984 0.01035 0.01290 0.01392 0.01557 0.01650 0.01671 0.01698 0.01706 0.01800 0.01806 0.02001 0.02064 0.02079 0.02146 0.02169 0.02361 0.02383 0.02444 0.02556 0.02602 0.02637 0.02674 0.02692 0.02735 0.02739 0.02882 0.02939 0.02963 0.05863 0.06091 0.11072 0.11254 0.11448 0.11830 0.11867 0.12190 0.12305 0.12479 0.12512 0.12522 0.12566 0.12677 0.13224 0.14842 0.14982 0.15834 0.17127 0.17755 0.18429 0.18927 0.19093 0.19290 0.19295 0.19425 0.19900 0.20030 0.20167 0.21687 0.23089 0.26571 0.27954 0.29410 0.29953 0.31150 0.31524 0.33183 0.33218 0.33982 0.34478 0.34874 0.35366 0.35673 0.35890 0.35913 0.35944 0.36071 0.36124 0.36194 0.36199 0.36300 0.36393 0.36924 0.38883 0.40503 0.40958 0.41484 0.42639 0.43697 0.44037 0.44295 0.45133 0.45551 0.46277 0.46353 0.50415 0.50467 0.50824 Angle between quadratic step and forces= 80.27 degrees. 1 2 3 0.00495888 0.00005003 0.00000000 0.00004836 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.73914 2.74934 2.73919 2.70137 2.65272 2.62529 2.76449 2.63950 2.05087 2.65023 2.05433 2.64974 2.05326 2.05311 2.66916 2.66771 2.62780 2.05104 2.62934 2.05097 2.65209 2.05545 2.65043 2.05526 2.85203 2.65271 2.70129 2.63950 2.05091 2.62530 2.64974 2.05327 2.65023 2.05433 2.05311 2.07556 2.07006 2.06908 2.20838 1.86762 2.20718 1.89943 2.29561 2.08658 2.10814 1.87912 2.29579 2.07964 2.10709 2.09634 2.07659 2.10659 2.09998 2.10977 2.08590 2.08748 2.10512 2.08840 2.08960 2.11657 2.11742 2.04920 2.11323 2.08240 2.08661 2.11312 2.08305 2.08634 2.11734 2.08239 2.08342 2.11749 2.08231 2.08337 2.05596 2.11143 2.11560 2.29554 1.89947 2.08661 2.07962 2.10710 2.09634 1.87909 2.29584 2.10813 2.10977 2.08591 2.08748 2.07660 2.10659 2.09997 2.10511 2.08961 2.08840 1.93628 1.94520 1.94654 1.86983 1.87331 1.88930 3.13947 0.05996 -0.00265 -3.08217 -2.45317 0.68562 0.68906 -2.45534 -3.08295 -0.00326 0.05811 3.13780 -3.11892 0.00740 -0.03074 3.09557 3.10771 -0.01735 0.03367 -3.09139 0.00658 3.14044 -3.11556 0.01829 -0.00936 3.11499 3.11470 -0.04414 -0.01339 3.13642 3.11177 -0.02160 0.01419 -3.13983 -3.11969 0.00948 -0.01095 -3.14011 3.12242 -0.00674 3.13673 0.04202 -0.00217 -3.09688 3.13969 0.03765 -0.00460 -3.10664 0.00892 -3.12255 3.10352 -0.02795 0.00483 -3.12948 3.10679 -0.02751 -0.00859 3.11184 3.12287 -0.03988 0.00177 -3.11860 3.13607 0.01570 -1.46692 0.61514 2.72893 1.65278 -2.54834 -0.43455 3.10775 -0.01762 0.03352 -3.09185 0.00777 -3.11879 3.09610 -0.03047 -0.01346 3.13633 3.11201 -0.02138 -3.11603 0.01791 0.00643 3.14038 -0.01076 -3.14004 3.12262 -0.00666 0.01412 -3.13978 -3.11986 0.00943 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -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 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00020 -0.00013 -0.00021 -0.00002 0.00017 -0.00002 0.00020 0.00002 -0.00020 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00015 -0.00012 -0.00001 0.00004 -0.00002 -0.00003 0.00011 -0.00008 0.00005 0.00002 -0.00007 0.00007 0.00008 -0.00015 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00001 0.00005 -0.00005 0.00000 -0.00003 0.00004 0.00001 -0.00060 0.00060 0.00011 -0.00003 -0.00008 0.00007 0.00009 -0.00016 0.00001 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00025 0.00018 -0.00040 0.00051 -0.00007 -0.00003 -0.00002 0.00003 0.00005 -0.00054 -0.00048 -0.00061 -0.00056 0.00007 0.00002 0.00013 0.00008 -0.00010 -0.00006 -0.00010 -0.00007 0.00008 0.00010 0.00010 0.00012 0.00003 0.00000 -0.00001 -0.00004 0.00007 0.00010 0.00011 0.00014 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00002 0.00007 0.00005 -0.00005 -0.00002 -0.00003 -0.00001 0.00012 0.00012 0.00006 0.00007 -0.00006 0.00014 0.00000 0.00019 -0.00008 -0.00002 -0.00009 -0.00002 -0.00004 0.00007 -0.00023 -0.00012 0.00004 0.00048 -0.00003 0.00041 0.00003 -0.00040 -0.00009 -0.00052 0.02155 0.02090 0.02077 0.02200 0.02135 0.02122 0.00005 0.00008 0.00011 0.00013 -0.00005 -0.00008 -0.00009 -0.00012 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00006 0.00004 0.00000 -0.00006 0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00020 -0.00013 -0.00021 -0.00002 0.00017 -0.00002 0.00020 0.00002 -0.00020 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00015 -0.00012 -0.00001 0.00004 -0.00002 -0.00003 0.00011 -0.00008 0.00005 0.00002 -0.00007 0.00007 0.00008 -0.00015 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00001 0.00005 -0.00005 0.00000 -0.00003 0.00004 0.00001 -0.00060 0.00060 0.00011 -0.00003 -0.00008 0.00007 0.00009 -0.00016 0.00001 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00025 0.00018 -0.00040 0.00051 -0.00007 -0.00003 -0.00002 0.00003 0.00005 -0.00054 -0.00048 -0.00061 -0.00056 0.00007 0.00002 0.00013 0.00008 -0.00010 -0.00006 -0.00010 -0.00007 0.00008 0.00010 0.00010 0.00012 0.00003 0.00000 -0.00001 -0.00004 0.00007 0.00010 0.00011 0.00014 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00002 0.00007 0.00005 -0.00005 -0.00002 -0.00003 -0.00001 0.00012 0.00012 0.00006 0.00007 -0.00006 0.00014 0.00000 0.00019 -0.00008 -0.00002 -0.00009 -0.00002 -0.00004 0.00007 -0.00023 -0.00012 0.00004 0.00048 -0.00003 0.00041 0.00003 -0.00040 -0.00009 -0.00052 0.02155 0.02090 0.02077 0.02200 0.02135 0.02122 0.00005 0.00008 0.00011 0.00013 -0.00005 -0.00008 -0.00009 -0.00012 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00006 0.00004 2.73914 2.74928 2.73920 2.70140 2.65269 2.62532 2.76446 2.63954 2.05089 2.65021 2.05430 2.64974 2.05323 2.05313 2.66936 2.66758 2.62759 2.05102 2.62951 2.05095 2.65230 2.05547 2.65023 2.05524 2.85200 2.65268 2.70131 2.63954 2.05093 2.62534 2.64974 2.05323 2.65021 2.05430 2.05313 2.07552 2.07021 2.06896 2.20837 1.86766 2.20716 1.89939 2.29572 2.08650 2.10819 1.87914 2.29573 2.07971 2.10717 2.09619 2.07656 2.10661 2.09999 2.10973 2.08594 2.08749 2.10515 2.08838 2.08959 2.11652 2.11749 2.04917 2.11323 2.08239 2.08662 2.11313 2.08312 2.08626 2.11734 2.08243 2.08336 2.11748 2.08228 2.08340 2.05597 2.11082 2.11620 2.29565 1.89944 2.08653 2.07970 2.10719 2.09618 1.87911 2.29577 2.10818 2.10972 2.08594 2.08749 2.07657 2.10661 2.09999 2.10514 2.08959 2.08839 1.93631 1.94495 1.94672 1.86944 1.87382 1.88923 3.13944 0.05994 -0.00263 -3.08212 -2.45370 0.68514 0.68845 -2.45589 -3.08288 -0.00324 0.05824 3.13788 -3.11901 0.00734 -0.03084 3.09550 3.10779 -0.01725 0.03377 -3.09127 0.00662 3.14044 -3.11557 0.01825 -0.00929 3.11509 3.11481 -0.04400 -0.01342 3.13638 3.11173 -0.02166 0.01423 -3.13981 -3.11962 0.00952 -0.01100 -3.14013 3.12238 -0.00675 3.13685 0.04214 -0.00210 -3.09681 3.13964 0.03779 -0.00460 -3.10645 0.00884 -3.12257 3.10343 -0.02797 0.00478 -3.12940 3.10656 -0.02763 -0.00855 3.11232 3.12284 -0.03947 0.00180 -3.11900 3.13598 0.01518 -1.44537 0.63605 2.74970 1.67478 -2.52698 -0.41334 3.10780 -0.01755 0.03362 -3.09172 0.00772 -3.11887 3.09601 -0.03058 -0.01349 3.13630 3.11196 -0.02144 -3.11603 0.01790 0.00647 3.14040 -0.01081 -3.14007 3.12258 -0.00668 0.01416 -3.13976 -3.11980 0.00947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.036510 0.004959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.261169e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 35 35 35 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 -0.0307548020 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.449490 0.000000 2.341367 1.429504 0.000000 2.601848 1.403760 2.448157 0.000000 3.658436 2.450815 1.389243 2.833330 0.000000 3.818971 2.414928 2.789677 1.396761 2.436361 0.000000 2.923311 2.169149 3.439095 1.085276 3.918200 2.156325 0.000000 4.228802 2.800442 2.405157 2.434644 1.402441 1.402181 3.415921 0.000000 4.497608 3.440694 2.157275 3.920331 1.087105 3.421261 5.005036 2.165169 0.000000 4.734362 3.399720 3.876091 2.150993 3.415903 1.086540 2.476577 2.156833 4.311990 0.000000 1.454888 2.593901 3.751251 3.249039 5.000070 4.629972 3.056992 5.349147 5.903978 5.351149 0.000000 2.499023 3.780700 4.776953 4.490003 6.078425 5.853119 4.245499 6.527960 6.906302 6.561645 1.412459 0.000000 2.498952 3.154080 4.483998 3.299454 5.557465 4.651554 2.754455 5.616676 6.548730 5.157286 1.411689 2.413250 0.000000 3.775295 4.968308 6.083038 5.452238 7.349196 6.836834 4.973000 7.668829 8.224598 7.410758 2.440609 1.390574 2.780879 0.000000 2.715720 4.018228 4.754545 4.916735 6.073566 6.197885 4.854428 6.690720 6.787027 6.991751 2.161975 1.085364 3.400471 2.144902 0.000000 3.775825 4.513915 5.858136 4.530566 6.928384 5.849722 3.791296 6.916164 7.929650 6.211979 2.440570 2.780761 1.391386 2.402639 3.865541 0.000000 2.716494 2.917785 4.224389 2.808914 5.123301 4.031101 2.289781 5.033168 6.133895 4.470597 2.161656 3.400944 1.085329 3.865814 4.304746 2.145434 0.000000 4.304047 5.296562 6.569399 5.498691 7.746829 6.864366 4.814003 7.867118 8.704472 7.285694 2.849160 2.435550 2.435592 1.403428 3.412066 1.402547 3.411839 0.000000 4.641779 5.880290 6.908455 6.419390 8.193837 7.787372 5.963110 8.575646 9.022143 8.370467 3.419267 2.144233 3.868452 1.087696 2.458571 3.391559 4.953476 2.156404 0.000000 4.642320 5.187148 6.553137 4.983359 7.512870 6.193248 4.138833 7.348699 8.539097 6.403415 3.419033 3.868300 2.144829 3.391643 4.953122 1.087595 2.458977 2.155498 4.295333 0.000000 1.449516 2.330490 2.335060 3.714447 3.702533 4.683437 4.260959 4.682189 4.242080 5.711248 2.593142 3.153314 3.780473 4.512628 2.917967 4.968611 4.020575 5.295351 5.186812 5.881758 0.000000 2.601824 3.714442 3.663058 5.076227 4.980777 6.085768 5.522056 6.050169 5.365212 7.107624 3.247582 3.297929 4.489367 4.528610 2.811068 5.451981 4.919921 5.496000 4.983757 6.421389 1.403752 0.000000 2.341387 2.335123 1.462905 3.663094 2.601057 4.229857 4.502471 3.824195 2.918798 5.314705 3.750918 4.483386 4.777091 5.856930 4.223453 6.083743 4.756698 6.568775 6.552188 6.909977 1.429459 2.448137 0.000000 3.818966 4.683472 4.229856 6.085794 5.365095 6.911785 6.675752 6.613333 5.474785 7.979144 4.628587 4.649941 5.852572 5.847560 4.032919 6.836636 6.201486 6.861427 6.193499 7.789759 2.414914 1.396764 2.789673 0.000000 2.923272 4.260947 4.502450 5.522060 5.868700 6.675742 5.775466 6.824030 6.349381 7.638401 3.055175 2.752507 4.244596 3.789048 2.293690 4.972323 4.857714 4.810445 4.140001 5.965161 2.169167 1.085296 3.439097 2.156347 0.000000 3.658457 3.702613 2.601090 4.980829 3.305782 5.365116 5.868728 4.684533 3.149437 6.446197 4.999482 5.556549 6.078457 6.926841 5.122834 7.349772 6.076314 7.745605 7.512027 8.195802 2.450776 2.833314 1.389249 2.436354 3.918211 0.000000 4.228818 4.682257 3.824218 6.050214 4.684530 6.613349 6.824054 6.043361 4.545410 7.699751 5.348121 5.615357 6.527692 6.914223 5.033830 7.669009 6.694109 7.864895 7.348376 8.577985 2.800421 2.434645 2.405166 1.402182 3.415945 1.402439 0.000000 4.497630 4.242172 2.918845 5.365274 3.149459 5.474821 6.349415 4.545432 2.643098 6.518326 5.903583 6.547936 6.906503 7.928205 6.132974 8.225381 6.789573 8.703604 8.537984 9.024093 3.440649 3.920313 2.157278 3.421254 5.005048 1.087103 2.165164 0.000000 4.734349 5.711280 5.314709 7.107650 6.446184 7.979149 7.638409 7.699743 6.518301 9.040593 5.349563 5.155434 6.560944 6.209561 4.473167 7.410294 6.995660 7.282050 6.404094 8.373100 3.399710 2.150998 3.876090 1.086541 2.476595 3.415900 2.156835 4.311990 0.000000 5.813013 6.780716 8.072854 6.881517 9.230959 8.213547 6.100380 9.286306 10.201637 8.533520 4.358153 3.819148 3.821376 2.535280 4.679537 2.537504 4.681799 1.509228 2.736006 2.739678 6.771417 6.860980 8.067918 8.190106 6.073676 9.221058 9.268255 10.194431 8.503887 0.000000 6.274487 7.341349 8.571294 7.560001 9.780664 8.911428 6.843158 9.925066 10.714991 9.285909 4.847022 4.278517 4.336257 3.021590 5.090048 3.098769 5.160507 2.160790 3.105194 3.231028 7.096891 7.019855 8.440334 8.287761 6.145082 9.516194 9.442424 10.521388 8.494018 1.098338 0.000000 6.303945 7.300536 8.564856 7.422610 9.732439 8.748914 6.649833 9.808586 10.688236 9.068806 4.873073 4.087944 4.557737 2.722460 4.778053 3.385039 5.490943 2.164945 2.534022 3.698929 7.200485 7.222860 8.512405 8.518487 6.405473 9.632415 9.627544 10.617445 8.780798 1.095429 1.764996 0.000000 6.305233 7.097999 8.458683 6.991108 9.521875 8.250795 6.101709 9.422624 10.537269 8.438143 4.874095 4.580948 4.064286 3.415416 5.518962 2.686688 4.748055 2.165498 3.744799 2.468380 7.402970 7.643905 8.620924 9.004569 6.931983 9.843718 10.008597 10.770509 9.391107 1.094911 1.766841 1.774815 0.000000 5.313771 5.708851 4.739987 7.052979 5.427800 7.518124 7.865728 6.821201 5.101706 8.600977 6.426122 6.638831 7.603609 7.911697 6.001884 8.731912 7.757027 8.895521 8.283898 9.639012 3.886815 3.413662 3.389922 2.158072 4.305340 2.157562 1.086460 2.488837 2.477663 10.274501 10.407827 10.613230 11.041529 0.000000 5.313756 3.886838 3.389915 3.413659 2.157564 2.158067 4.305313 1.086462 2.488840 2.477654 6.427187 7.603887 6.640232 8.731762 7.753445 7.913760 6.001131 8.897967 9.636474 8.284202 5.708778 7.052931 4.739957 7.518102 7.865705 5.427794 6.821193 5.101717 8.600967 10.294747 10.951889 10.816256 10.381901 7.503833 0.000000 0.5305018 0.2511580 0.1748527 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= 330 RedAO= T EigKep= 3.17D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 328 328 328 328 328 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -771.202538664374 -771.202538664 1 0.7730 7.636577995791e+02 -4.488569764523e+03 1.602280799685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=3001587920. IVT= 602900 IEndB= 602900 NGot= 5502926848 MDV= 2519471109 LenX= 2519471109 LenY= 2519361768 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7730 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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= 5502925834 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=3000996528. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 1.01D+03 1.71D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 1.25D+02 2.44D+00. 105 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.50D+00 2.44D-01. 105 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 2.70D-02 2.71D-02. 105 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 9.78D-05 1.39D-03. 105 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 4.91D-07 6.32D-05. 75 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 1.87D-09 2.72D-06. 17 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 7.43D-12 1.97D-07. 3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 2.72D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 725 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.489 -12.552 367.823 0.373 0.952 421.385 144.411 -22.051 475.737 0.240 0.949 494.137 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 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 H H 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 1 1 0.06318 -0.02248 0.01127 0.01687 -0.00894 -0.01067 -0.00232 0.01620 0.00057 0.00073 -0.02136 0.01774 0.01801 -0.00689 -0.00148 -0.00697 -0.00151 0.01158 0.00082 0.00083 -0.02247 0.01686 0.01126 -0.01066 -0.00232 -0.00894 0.01619 0.00057 0.00073 -0.00292 0.00312 0.00096 0.00066 -0.00236 -0.00236 71.02965 -25.27093 12.66876 18.96724 -10.05230 -11.98969 -10.36255 18.21135 2.54640 3.24455 -24.00833 19.93974 20.24730 -7.74728 -6.62928 -7.83991 -6.75334 13.01812 3.68691 3.71278 -25.25957 18.95068 12.65732 -11.98332 -10.35752 -10.04782 18.19970 2.54523 3.24171 -3.28493 13.93657 4.27851 2.93189 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90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.1045 56.9631 69.5195 74.4671 111.6302 146.0865 162.2975 195.7153 234.5589 286.7762 296.3092 316.8434 367.6524 418.7895 420.0790 433.1942 447.1305 457.7719 512.3272 520.2442 573.3568 577.2272 623.0728 628.3725 634.5797 660.0341 702.4224 735.1063 742.3847 760.2760 766.1095 786.3438 791.0309 812.0730 842.1290 861.1000 883.4122 892.1701 930.3890 945.8082 946.4810 952.8645 976.8854 978.4520 985.1113 986.2660 1012.7118 1025.3335 1037.7736 1052.4935 1060.7016 1070.7324 1122.9783 1127.7217 1161.7053 1186.9625 1188.0996 1201.3308 1229.6054 1237.5273 1240.9315 1247.2016 1310.7343 1334.8395 1341.3979 1350.1431 1358.2531 1400.1812 1406.2988 1438.9177 1454.2772 1484.3432 1484.8437 1506.0801 1510.7102 1513.3286 1519.9127 1556.6704 1598.5066 1614.2346 1616.6602 1630.1982 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