Gaussian 16 GINC-N7062 HUILINGS Title Card Required ES64L-G16RevA.03 17-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 34 35 201 (5D, 7F) def2SVP 66 66 66 66 66 66 66 66 C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] C1[X(C9H15)] UwB97XD def2SVP FOpt #p opt freq uwb97xd def2svp 108.0963 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4521,0,0;-.9264,0,0;-.381,-1.0781,-.9624;1.181,-1.0031,-1.0347;-.381,-.2944,1.4149;1.181,-.3946,1.3861;1.6026,-.0001,0;1.1811,1.3976,-.3514;-.3809,1.3726,-.4525;-2.8486,.2458,-.998;-2.8487,.7414,.7118;-2.8486,-.9872,.2861;-.8246,-.9379,-1.9615;-.7069,-2.0706,-.6101;1.6246,-1.9919,-.8404;1.5065,-.6895,-2.0388;-.7069,.5069,2.0983;-.8246,-1.2297,1.793;1.6247,.2681,2.1453;1.5065,-1.4209,1.6165;1.6248,1.7236,-1.3049;1.5067,2.1104,.4222;-.7069,1.5639,-1.4881;-.8245,2.1677,.1686; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/8891241.1.msa_smp.q/Gau-3705.inp" -scrdir="/work/8891241.1.msa_smp.q/" nproc=8 mem=16GB #p opt freq uwb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 2 10 11 12 3 5 9 4 13 14 7 15 16 6 17 18 7 19 20 8 9 21 22 23 24 1.5257 1.1017 1.1017 1.1017 1.5447 1.5447 1.5447 1.5655 1.1021 1.1024 1.5015 1.1011 1.1011 1.5655 1.1024 1.1021 1.5015 1.1011 1.1011 1.5015 1.5655 1.1011 1.1011 1.1024 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 10 10 11 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 5 7 7 19 4 4 6 7 7 7 9 9 21 2 2 2 8 8 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 11 12 12 3 5 9 5 9 9 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 22 21 22 22 8 23 24 23 24 24 111.0971 111.0983 111.0959 107.7974 107.7964 107.7988 110.6728 110.6751 110.6761 108.2414 108.2432 108.2396 110.3389 109.5046 108.9598 110.7131 110.6649 106.5708 106.283 110.537 110.5322 111.419 110.7994 107.3133 110.34 108.9608 109.5028 110.6657 110.7135 106.5693 106.282 110.5397 110.532 111.4215 110.7979 107.3108 112.4441 112.4411 112.4411 106.2821 111.4173 110.8021 110.5399 110.5297 107.3128 110.338 108.9607 109.5038 110.6654 110.7137 106.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 12 12 12 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 5 9 3 5 9 3 5 9 4 13 14 4 13 14 4 13 14 6 17 18 6 17 18 6 17 18 8 23 24 8 23 24 8 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 7 19 20 7 19 20 7 19 20 4 8 4 8 4 8 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 -62.0804 177.9206 57.9216 177.919 57.92 -62.079 57.9174 -62.0816 177.9194 175.9406 53.8357 -62.3707 -62.6134 175.2817 59.0753 54.4921 -67.6128 176.1808 175.9379 -62.3711 53.8331 54.4933 176.1844 -67.6115 -62.6146 59.0765 175.2806 175.944 -62.3666 53.8396 -62.6095 59.0799 175.2861 54.4972 176.1865 -67.6073 6.6762 127.7199 -113.6172 128.066 -110.8903 7.7725 -113.9974 7.0463 125.7092 60.0861 -68.0448 -60.3894 171.4797 -179.7937 52.0755 6.673 127.7207 -113.6179 -114.003 7.0447 125.7061 128.0615 -110.8908 7.7706 -68.0403 60.0906 171.4801 -60.389 52.0783 -179.7908 60.0915 -60.386 -179.7903 -68.041 171.4815 52.0772 6.6706 -114.0039 128.0591 127.7133 7.0388 -110.8982 -113.6242 125.7013 7.7644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 201 A 330 210 489.9971435640 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00433 0.00641 0.00647 0.02423 0.02478 0.02737 0.03542 0.03562 0.04042 0.04513 0.04604 0.04717 0.04882 0.05193 0.05207 0.05544 0.05581 0.05880 0.05918 0.06705 0.07551 0.07905 0.07928 0.08061 0.08263 0.08329 0.08441 0.08509 0.08532 0.08911 0.09135 0.09357 0.10657 0.13054 0.13209 0.16002 0.16028 0.16072 0.17946 0.18120 0.23734 0.24385 0.26664 0.27033 0.27153 0.27834 0.30291 0.31254 0.32138 0.32829 0.33415 0.33437 0.33448 0.33464 0.33470 0.33494 0.33504 0.33523 0.33548 0.33557 0.33563 0.33569 0.33700 0.33885 0.34089 -1.42743592e-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 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 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 2.88360 2.08181 2.08182 2.08182 2.91871 2.91859 2.91871 2.95969 2.08289 2.08287 2.83677 2.08065 2.08064 2.95959 2.08287 2.08289 2.83663 2.08066 2.08065 2.83679 2.95969 2.08064 2.08065 2.08286 2.08289 1.93906 1.93909 1.93906 1.88136 1.88133 1.88138 1.93035 1.93035 1.93034 1.89054 1.89045 1.89056 1.92759 1.90547 1.90566 1.93197 1.93198 1.85972 1.85648 1.92920 1.92921 1.93843 1.93864 1.87282 1.92764 1.90564 1.90543 1.93197 1.93195 1.85975 1.85649 1.92922 1.92920 1.93840 1.93860 1.87287 1.96393 1.96387 1.96397 1.85650 1.93839 1.93865 1.92920 1.92922 1.87284 1.92757 1.90561 1.90550 1.93197 1.93200 1.85973 -1.04616 -3.14058 1.04815 -3.14056 1.04820 -1.04625 1.04820 -1.04623 -3.14068 -3.13993 1.01515 -1.01169 -1.02179 3.13329 1.10644 1.02519 -1.10292 -3.12976 -3.14001 -1.01176 1.01509 1.02504 -3.12990 -1.10305 -1.02187 1.10638 3.13323 -3.14004 -1.01185 1.01500 -1.02197 1.10622 3.13307 1.02500 -3.12999 -1.10315 -0.00268 2.10334 -2.10896 2.10973 -2.06744 0.00345 -2.11533 -0.00931 2.06158 1.12196 -1.11881 -0.97810 3.06432 -3.06102 0.98139 -0.00261 2.10338 -2.10885 -2.11527 -0.00927 2.06168 2.10977 -2.06742 0.00353 -1.11882 1.12190 3.06429 -0.97818 0.98135 -3.06111 1.12196 -0.97808 -3.06101 -1.11879 3.06435 0.98143 -0.00260 -2.11518 2.10985 2.10337 -0.00921 -2.06737 -2.10890 2.06171 0.00355 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -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 0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00006 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00004 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 0.00012 0.00013 0.00011 0.00013 0.00013 0.00011 0.00016 0.00016 0.00014 0.00014 0.00015 0.00015 0.00017 0.00018 0.00018 0.00011 0.00012 0.00013 -0.00017 -0.00015 -0.00014 -0.00019 -0.00018 -0.00017 -0.00018 -0.00016 -0.00015 0.00006 0.00014 0.00005 0.00013 0.00006 0.00014 -0.00020 -0.00016 -0.00019 -0.00019 -0.00015 -0.00019 -0.00021 -0.00017 -0.00020 0.00016 0.00009 0.00013 0.00007 0.00014 0.00008 0.00007 0.00002 0.00001 0.00015 0.00010 0.00009 -0.00020 -0.00019 -0.00019 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00006 0.00003 -0.00007 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00007 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00005 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00003 -0.00001 -0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00005 0.00001 -0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00000 0.00005 -0.00005 -0.00000 0.00002 -0.00000 -0.00004 -0.00010 -0.00004 0.00002 -0.00005 0.00001 -0.00003 -0.00010 -0.00004 -0.00001 0.00003 0.00004 0.00004 0.00008 0.00009 0.00001 0.00005 0.00006 -0.00000 0.00001 0.00003 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00006 0.00003 0.00006 0.00005 0.00002 0.00005 0.00007 0.00004 0.00007 -0.00002 -0.00005 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00006 0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00007 -0.00002 0.00000 -0.00000 0.00000 -0.00003 0.00005 -0.00000 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00004 0.00003 -0.00000 -0.00001 -0.00000 -0.00006 0.00004 -0.00005 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00003 -0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00004 0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00005 -0.00009 -0.00003 -0.00002 -0.00006 0.00001 -0.00002 -0.00006 -0.00000 0.00007 0.00011 0.00011 0.00013 0.00017 0.00017 0.00005 0.00009 0.00009 0.00012 0.00013 0.00014 0.00005 0.00006 0.00007 0.00010 0.00011 0.00011 0.00011 0.00014 0.00014 0.00016 0.00019 0.00019 0.00012 0.00015 0.00015 -0.00017 -0.00013 -0.00014 -0.00022 -0.00019 -0.00019 -0.00022 -0.00018 -0.00019 0.00006 0.00017 0.00003 0.00014 0.00003 0.00014 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 0.00014 0.00005 0.00010 0.00001 0.00012 0.00002 0.00004 0.00001 0.00004 0.00014 0.00011 0.00014 -0.00019 -0.00024 -0.00024 -0.00017 -0.00021 -0.00022 -0.00016 -0.00021 -0.00021 2.88358 2.08181 2.08182 2.08182 2.91867 2.91864 2.91870 2.95964 2.08289 2.08287 2.83679 2.08066 2.08065 2.95959 2.08288 2.08290 2.83669 2.08066 2.08066 2.83679 2.95963 2.08065 2.08065 2.08286 2.08289 1.93906 1.93909 1.93908 1.88134 1.88135 1.88137 1.93039 1.93038 1.93034 1.89053 1.89044 1.89050 1.92763 1.90542 1.90567 1.93195 1.93198 1.85973 1.85651 1.92920 1.92919 1.93845 1.93861 1.87283 1.92766 1.90563 1.90544 1.93197 1.93193 1.85976 1.85651 1.92925 1.92917 1.93838 1.93860 1.87287 1.96390 1.96385 1.96392 1.85653 1.93839 1.93860 1.92921 1.92922 1.87284 1.92761 1.90564 1.90544 1.93197 1.93199 1.85974 -1.04620 -3.14067 1.04813 -3.14057 1.04815 -1.04624 1.04817 -1.04629 -3.14068 -3.13985 1.01527 -1.01158 -1.02166 3.13346 1.10662 1.02524 -1.10283 -3.12967 -3.13989 -1.01163 1.01522 1.02509 -3.12984 -1.10298 -1.02177 1.10649 3.13334 -3.13993 -1.01171 1.01514 -1.02180 1.10642 3.13326 1.02512 -3.12985 -1.10300 -0.00285 2.10320 -2.10910 2.10951 -2.06762 0.00326 -2.11555 -0.00949 2.06139 1.12202 -1.11864 -0.97807 3.06445 -3.06099 0.98153 -0.00276 2.10325 -2.10899 -2.11541 -0.00941 2.06154 2.10963 -2.06755 0.00340 -1.11868 1.12195 3.06439 -0.97817 0.98147 -3.06109 1.12200 -0.97807 -3.06097 -1.11865 3.06446 0.98157 -0.00279 -2.11542 2.10961 2.10321 -0.00942 -2.06758 -2.10906 2.06150 0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.000450 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.872878e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 2 10 11 12 3 5 9 4 13 14 7 15 16 6 17 18 7 19 20 8 9 21 22 23 24 1.5259 1.1016 1.1017 1.1017 1.5445 1.5445 1.5445 1.5662 1.1022 1.1022 1.5012 1.101 1.101 1.5661 1.1022 1.1022 1.5011 1.101 1.101 1.5012 1.5662 1.101 1.101 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 10 10 11 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 5 7 7 19 4 4 6 7 7 7 9 9 21 2 2 2 8 8 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 11 12 12 3 5 9 5 9 9 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 22 21 22 22 8 23 24 23 24 24 111.1001 111.1019 111.1002 107.7937 107.7925 107.7949 110.6007 110.6006 110.6004 108.32 108.3147 108.3212 110.4429 109.1754 109.1861 110.6939 110.6941 106.554 106.3683 110.5351 110.5358 111.0639 111.076 107.3047 110.4459 109.1851 109.1731 110.6936 110.6928 106.5559 106.369 110.5362 110.5352 111.0623 111.0739 107.3073 112.5249 112.5214 112.5269 106.3694 111.0614 111.0763 110.5348 110.5361 107.3058 110.4417 109.1837 109.1769 110.694 110.6957 106.5547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 12 12 12 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 4 4 4 6 6 6 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 5 9 3 5 9 3 5 9 4 13 14 4 13 14 4 13 14 6 17 18 6 17 18 6 17 18 8 23 24 8 23 24 8 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 7 19 20 7 19 20 7 19 20 4 8 4 8 4 8 9 21 22 9 21 22 2 23 24 2 23 24 2 23 -59.9403 -179.9421 60.0547 -179.9407 60.0575 -59.9457 60.0574 -59.9444 -179.9476 -179.9045 58.164 -57.9657 -58.5443 179.5241 63.3945 58.7391 -63.1925 -179.3221 -179.9093 -57.9698 58.1601 58.7305 -179.33 -63.2001 -58.5487 63.3908 179.5207 -179.911 -57.9747 58.1551 -58.5544 63.3819 179.5117 58.7282 -179.3355 -63.2056 -0.1535 120.5124 -120.8343 120.8787 -118.4555 0.1978 -121.1992 -0.5334 118.1199 64.2838 -64.1029 -56.0409 175.5724 -175.3837 56.2296 -0.1498 120.515 -120.8281 -121.1959 -0.531 118.1258 120.8807 -118.4544 0.2024 -64.1036 64.2802 175.5708 -56.0454 56.2272 -175.3889 64.2837 -56.04 -175.3827 -64.102 175.5743 56.2317 -0.1491 -121.1909 120.8852 120.5143 -0.5276 -118.4514 -120.831 118.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0193886132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4521,0,0;-.9264,0,0;-.381,-1.0781,-.9624;1.181,-1.0031,-1.0347;-.381,-.2944,1.4149;1.181,-.3946,1.3861;1.6026,-.0001,0;1.1811,1.3976,-.3514;-.3809,1.3726,-.4525;-2.8486,.2458,-.998;-2.8487,.7414,.7118;-2.8486,-.9872,.2861;-.8246,-.9379,-1.9615;-.7069,-2.0706,-.6101;1.6246,-1.9919,-.8404;1.5065,-.6895,-2.0388;-.7069,.5069,2.0983;-.8246,-1.2297,1.793;1.6247,.2681,2.1453;1.5065,-1.4209,1.6165;1.6248,1.7237,-1.3049;1.5066,2.1104,.4222;-.7069,1.5639,-1.4881;-.8245,2.1677,.1686; 0.000000 1.525724 0.000000 2.525466 1.544702 0.000000 3.908467 2.553007 1.565483 0.000000 2.525504 1.544706 2.503203 2.990448 0.000000 3.908491 2.553018 2.902168 2.496094 1.565471 0.000000 4.054705 2.528981 2.454237 1.501480 2.454247 1.501526 0.000000 3.908541 2.553044 2.990466 2.496060 2.902178 2.496097 1.501537 0.000000 2.525546 1.544738 2.503258 2.902190 2.503204 2.990461 2.454289 1.565509 0.000000 1.101658 2.179795 2.800549 4.218863 3.493318 4.725655 4.568369 4.240695 2.767101 0.000000 1.101661 2.179813 3.493300 4.725658 2.767068 4.240676 4.568414 4.218989 2.800643 1.780230 0.000000 1.101660 2.179782 2.766963 4.240577 2.800589 4.218868 4.568327 4.725676 3.493351 1.780218 1.780247 0.000000 2.715807 2.176581 1.102088 2.210379 3.465699 3.940049 3.258621 3.474223 2.795112 2.534919 3.750109 3.024972 0.000000 2.775855 2.169808 1.102439 2.210027 2.713337 3.218448 3.161262 3.957312 3.462248 3.178515 3.773881 2.561999 1.767201 0.000000 4.614505 3.343905 2.207367 1.101063 3.462754 2.775890 2.162001 3.453226 3.936113 5.004199 5.467255 4.721049 2.892517 2.344232 0.000000 4.505833 3.248225 2.207359 1.101137 3.955615 3.452907 2.154330 2.703545 3.214208 4.574393 5.346107 4.945795 2.345652 2.974576 1.773828 0.000000 2.775920 2.169826 3.462209 3.957316 1.102442 2.210030 3.161326 3.218514 2.713350 3.773940 2.562143 3.178586 4.310870 3.738943 4.507389 4.842150 0.000000 2.715806 2.176560 2.795021 3.474190 1.102086 2.210371 3.258609 3.940049 3.465694 3.750095 3.025030 2.534927 3.765801 2.548754 3.676261 4.517621 1.767184 0.000000 4.614578 3.343944 3.936101 3.453257 2.207389 1.101061 2.162072 2.775917 3.462781 5.467302 4.721216 5.004258 4.931443 4.300975 3.744575 4.293846 2.344283 2.892541 0.000000 4.505842 3.248235 3.214190 2.703604 2.207344 1.101132 2.154346 3.452902 3.955636 5.346090 4.945874 4.574378 4.297614 3.206138 2.525152 3.727762 2.974558 2.345640 1.773794 0.000000 4.614580 3.343926 3.462734 2.775802 3.936084 3.453240 2.162027 1.101059 2.207423 4.721181 5.004341 5.467260 3.676260 4.507348 3.744493 2.525027 4.301034 4.931402 3.744600 4.293812 0.000000 4.505931 3.248282 3.955650 3.452892 3.214243 2.703643 2.154409 1.101131 2.207346 4.945927 4.574554 5.346166 4.517658 4.842168 4.293841 3.727705 3.206252 4.297665 2.525224 3.727790 1.773815 0.000000 2.775928 2.169852 2.713455 3.218551 3.462214 3.957344 3.161368 2.210058 1.102441 2.562144 3.178565 3.773949 2.548924 3.739057 4.301074 3.206245 3.738948 4.310868 4.507421 4.842195 2.344311 2.974533 0.000000 2.715921 2.176601 3.465737 3.940046 2.794994 3.474150 3.258635 2.210408 1.102087 3.025177 2.535061 3.750198 3.765904 4.310884 4.931417 4.297624 2.548732 3.765776 3.676232 4.517585 2.892619 2.345632 1.767198 0.000000 C9H15(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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4.410778 4.898609 0.000000 2.743185 2.172186 2.752906 3.349327 1.102220 2.210808 3.212467 3.956053 3.465242 3.759911 3.101546 2.542366 3.752627 2.543366 3.443024 4.417473 1.766948 0.000000 4.563756 3.298822 3.952980 3.453903 2.207924 1.101037 2.157190 2.738100 3.341356 5.410308 4.650754 4.979374 4.896639 4.422447 3.736020 4.292632 2.341898 2.936620 0.000000 4.566160 3.300935 3.346848 2.739607 2.207909 1.101034 2.157332 3.453920 3.952546 5.412921 4.980843 4.653876 4.415492 3.453673 2.518978 3.736280 2.934776 2.341852 1.773656 0.000000 4.563795 3.298829 3.341203 2.738006 3.952917 3.453903 2.157244 1.101028 2.207947 4.650773 4.979456 5.410322 3.442953 4.410732 3.735974 2.518958 4.422346 4.896585 3.736031 4.292617 0.000000 4.566236 3.300997 3.952513 3.453927 3.346888 2.739743 2.157433 1.101033 2.207967 4.980874 4.653997 5.413012 4.417452 4.898674 4.292709 3.736343 3.453650 4.415546 2.519125 3.736434 1.773631 0.000000 2.741902 2.172361 2.754577 3.355038 3.465282 3.955677 3.214716 2.210855 1.102201 2.541973 3.097955 3.759513 2.543082 3.753036 4.422292 3.453569 3.753216 4.310193 4.410859 4.898595 2.341928 2.934835 0.000000 2.743250 2.172285 3.465235 3.956133 2.753048 3.349535 3.212632 2.210888 1.102218 3.101500 2.542469 3.760028 3.752534 4.310278 4.896724 4.415550 2.543460 3.752744 3.443279 4.417669 2.936653 2.341972 1.766928 0.000000 C9H15(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,-.0001,0;-.9264,0,0;-.3829,.1759,-1.435;1.1833,.173,-1.431;-.3829,-1.3306,.5652;1.1832,-1.3258,.5657;1.6023,-.0001,.0001;1.1832,1.1528,.8653;-.383,1.1549,.8697;-2.8489,.9455,-.4028;-2.8489,-.124,1.0203;-2.8489,-.8216,-.6175;-.7696,1.1185,-1.8556;-.7723,-.6352,-2.0717;1.5696,-.6454,-2.0582;1.5723,1.1155,-1.8463;-.7723,-1.4765,1.586;-.7696,-2.1662,-.0408;1.5695,-1.4598,1.588;1.5722,-2.1568,-.043;1.5696,2.1051,.4701;1.5722,1.0413,1.8893;-.7723,2.1118,.4855;-.7697,1.048,1.8963; 2.4092811 1.5953712 1.5953547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,0,.0001;-.9264,0,0;-.3829,-1.0432,-1.0009;1.1833,-1.0418,-.9961;-.3829,-.3451,1.4039;1.1832,-.3418,1.4003;1.6024,0,.0001;1.1833,1.3836,-.4041;-.3829,1.3884,-.4031;-2.8489,.2444,-.9982;-2.8489,.7424,.7108;-2.8489,-.9867,.2876;-.7696,-.8149,-2.0075;-.7724,-2.039,-.7333;1.5695,-2.0344,-.717;1.5723,-.8094,-1.9996;-.7722,.3846,2.1325;-.7696,-1.331,1.7095;1.5696,.3962,2.1203;1.5722,-1.3271,1.7007;1.5696,1.638,-1.4033;1.5723,2.1364,.2989;-.7722,1.6544,-1.3994;-.7697,2.1461,.2977; 0.000000 1.525936 0.000000 2.524384 1.544513 0.000000 3.910897 2.555054 1.566200 0.000000 2.524333 1.544452 2.504086 2.949351 0.000000 3.910838 2.555009 2.951385 2.496631 1.566149 0.000000 4.054649 2.528713 2.455928 1.501154 2.455841 1.501082 0.000000 3.910882 2.555036 2.949358 2.496647 2.951351 2.496668 1.501164 0.000000 2.524379 1.544513 2.504051 2.951390 2.504105 2.949433 2.455954 1.566201 0.000000 1.101644 2.180010 2.781893 4.232328 3.492702 4.728098 4.568376 4.231928 2.782811 0.000000 1.101653 2.180040 3.492780 4.728175 2.782831 4.231913 4.568381 4.232343 2.781962 1.780171 0.000000 1.101653 2.180018 2.782843 4.231923 2.781892 4.232264 4.568347 4.728137 3.492763 1.780157 1.780191 0.000000 2.743305 2.172265 1.102215 2.210864 3.465230 3.956072 3.212546 3.349304 2.752823 2.542451 3.760039 3.101641 0.000000 2.741874 2.172396 1.102205 2.210859 2.754789 3.355180 3.214754 3.955675 3.465283 3.097785 3.759544 2.541970 1.766922 0.000000 4.563772 3.298839 2.207953 1.101033 3.341253 2.738067 2.157270 3.453938 3.952985 4.979388 5.410342 4.650714 2.936661 2.341937 0.000000 4.566287 3.301027 2.207959 1.101028 3.952486 3.453885 2.157418 2.739660 3.346884 4.654031 5.413068 4.980910 2.341932 2.934792 1.773619 0.000000 2.741836 2.172330 3.465296 3.955645 1.102207 2.210808 3.214642 3.355091 2.754750 3.759471 2.541966 3.097841 4.310228 3.753246 4.410778 4.898609 0.000000 2.743185 2.172186 2.752906 3.349327 1.102220 2.210808 3.212467 3.956053 3.465242 3.759911 3.101546 2.542366 3.752627 2.543366 3.443024 4.417473 1.766948 0.000000 4.563756 3.298822 3.952980 3.453903 2.207924 1.101037 2.157190 2.738100 3.341356 5.410308 4.650754 4.979374 4.896639 4.422447 3.736020 4.292632 2.341898 2.936620 0.000000 4.566160 3.300935 3.346848 2.739607 2.207909 1.101034 2.157332 3.453920 3.952546 5.412921 4.980843 4.653876 4.415492 3.453673 2.518978 3.736280 2.934776 2.341852 1.773656 0.000000 4.563795 3.298829 3.341203 2.738006 3.952917 3.453903 2.157244 1.101028 2.207947 4.650773 4.979456 5.410322 3.442953 4.410732 3.735974 2.518958 4.422346 4.896585 3.736031 4.292617 0.000000 4.566236 3.300997 3.952513 3.453927 3.346888 2.739743 2.157433 1.101033 2.207967 4.980874 4.653997 5.413012 4.417452 4.898674 4.292709 3.736343 3.453650 4.415546 2.519125 3.736434 1.773631 0.000000 2.741902 2.172361 2.754577 3.355038 3.465282 3.955677 3.214716 2.210855 1.102201 2.541973 3.097955 3.759513 2.543082 3.753036 4.422292 3.453569 3.753216 4.310193 4.410859 4.898595 2.341928 2.934835 0.000000 2.743250 2.172285 3.465235 3.956133 2.753048 3.349535 3.212632 2.210888 1.102218 3.101500 2.542469 3.760028 3.752534 4.310278 4.896724 4.415550 2.543460 3.752744 3.443279 4.417669 2.936653 2.341972 1.766928 0.000000 C9H15(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,-.0001,0;-.9264,0,0;-.3829,.1759,-1.435;1.1833,.173,-1.431;-.3829,-1.3306,.5652;1.1832,-1.3258,.5657;1.6023,-.0001,.0001;1.1832,1.1528,.8653;-.383,1.1549,.8697;-2.8489,.9455,-.4028;-2.8489,-.124,1.0203;-2.8489,-.8216,-.6175;-.7696,1.1185,-1.8556;-.7723,-.6352,-2.0717;1.5696,-.6454,-2.0582;1.5723,1.1155,-1.8463;-.7723,-1.4765,1.586;-.7696,-2.1662,-.0408;1.5695,-1.4598,1.588;1.5722,-2.1568,-.043;1.5696,2.1051,.4701;1.5722,1.0413,1.8893;-.7723,2.1118,.4855;-.7697,1.048,1.8963; 2.4092811 1.5953712 1.5953547 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 0.7542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00966 0.00236 0.05632 -0.02163 0.05630 -0.02163 0.34721 -0.02162 0.05632 -0.00001 -0.00001 -0.00001 0.00049 -0.00016 0.00467 0.00267 -0.00016 0.00049 0.00467 0.00266 0.00467 0.00267 -0.00016 0.00049 10.85671 2.65103 63.31582 -24.31743 63.28695 -24.31083 390.33042 -24.30153 63.31726 -0.05129 -0.05055 -0.05089 2.18934 -0.70965 20.88647 11.91408 -0.70694 2.18441 20.88416 11.91025 20.87681 11.91735 -0.70752 2.19026 3.87395 0.94595 22.59266 -8.67706 22.58236 -8.67471 139.27960 -8.67139 22.59317 -0.01830 -0.01804 -0.01816 0.78121 -0.25322 7.45281 4.25124 -0.25225 0.77945 7.45199 4.24987 7.44936 4.25241 -0.25246 0.78154 3.62141 0.88429 21.11988 -8.11142 21.11025 -8.10922 130.20021 -8.10612 21.12036 -0.01711 -0.01686 -0.01697 0.73029 -0.23671 6.96698 3.97411 -0.23581 0.72864 6.96621 3.97283 6.96375 3.97520 -0.23600 0.73059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.004135 0.015430 0.071025 -0.000406 0.071020 -0.000409 0.992497 -0.000410 0.071023 0.002758 0.002758 0.002758 0.002323 0.001902 -0.008055 -0.007243 0.001901 0.002324 -0.008055 -0.007243 -0.008055 -0.007243 0.001901 0.002322 -0.002068 -0.007713 -0.034846 -0.000514 -0.039434 -0.013732 -0.496244 0.014856 -0.032245 -0.001424 -0.001381 -0.001333 -0.005710 0.003557 0.013995 -0.007339 -0.002106 0.000812 -0.010189 0.001328 0.008277 0.016873 -0.004302 0.001412 -0.002068 -0.007717 -0.036179 0.000920 -0.031586 0.014141 -0.496253 -0.014447 -0.038778 -0.001334 -0.001378 -0.001426 0.003386 -0.005459 -0.005940 0.014582 0.000205 -0.003135 0.018244 0.005915 -0.000222 -0.009630 0.002401 -0.003734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 -0.000000 0.008795 0.013174 -0.003941 0.006671 -0.000063 -0.019838 -0.004869 -0.000282 -0.000875 0.001157 0.001676 0.006862 0.002869 0.000974 -0.002992 0.004761 -0.000917 0.002998 -0.001950 -0.003970 -0.003869 -0.006438 -0.000000 -0.000005 0.000535 0.015312 -0.007883 -0.019066 -0.000008 0.003752 0.007348 0.001173 -0.000831 -0.000342 0.006466 0.000506 0.000598 0.004024 -0.006195 -0.004685 -0.002782 -0.002856 0.002184 -0.001168 0.005688 -0.001782 -0.000000 -0.000002 0.004155 0.016503 -0.001495 -0.008863 -0.000018 -0.007628 -0.002653 -0.000028 0.000053 -0.000025 0.000346 -0.001269 0.010663 0.008974 0.004537 -0.004111 0.003301 -0.013979 -0.013963 0.005003 -0.003270 0.003766 1.0E-4 0.0122 0.9999 0.0 0.9999 -0.0122 1.0 -0.0 -1.0E-4 -0.0021 -0.0021 0.0041 -0.277 -0.277 0.555 -0.099 -0.099 0.198 -0.093 -0.093 0.185 1 C 13 2.0E-4 0.4449 0.8956 -1.0E-4 0.8956 -0.4449 1.0 -0.0 -2.0E-4 -0.0077 -0.0077 0.0154 -1.036 -1.035 2.071 -0.37 -0.369 0.739 -0.345 -0.345 0.691 2 C 13 0.0502 -0.6783 0.7331 -0.066 0.7301 0.6801 0.9966 0.0825 0.0081 -0.04 -0.0318 0.0718 -5.366 -4.263 9.629 -1.915 -1.521 3.436 -1.79 -1.422 3.212 3 C 13 -0.2568 -0.5815 0.7719 0.7933 -0.583 -0.1754 0.5521 0.5673 0.611 -0.0166 -0.0135 0.0301 -2.228 -1.808 4.036 -0.795 -0.645 1.44 -0.743 -0.603 1.346 4 C 13 0.0503 0.974 0.2208 0.066 -0.2238 0.9724 0.9966 -0.0343 -0.0755 -0.04 -0.0318 0.0718 -5.364 -4.264 9.629 -1.914 -1.522 3.436 -1.789 -1.422 3.212 5 C 13 -0.2578 0.9591 0.1166 0.793 0.141 0.5927 -0.5521 -0.2453 0.7969 -0.0166 -0.0135 0.0301 -2.228 -1.808 4.036 -0.795 -0.645 1.44 -0.743 -0.603 1.346 6 C 13 0.0 0.6194 0.7851 0.0 0.7851 -0.6194 1.0 -0.0 -0.0 -0.4963 -0.4962 0.9925 -66.594 -66.589 133.184 -23.762 -23.761 47.523 -22.213 -22.212 44.425 7 C 13 0.2561 0.3773 0.89 0.7936 0.4437 -0.4164 -0.552 0.8129 -0.1858 -0.0166 -0.0135 0.0301 -2.228 -1.807 4.035 -0.795 -0.645 1.44 -0.743 -0.603 1.346 8 C 13 -0.0502 0.2954 0.9541 0.0661 0.9542 -0.2919 0.9966 -0.0484 0.0674 -0.04 -0.0318 0.0718 -5.366 -4.263 9.629 -1.915 -1.521 3.436 -1.79 -1.422 3.212 9 C 13 -0.2636 -0.2078 0.942 0.0051 0.9762 0.2168 0.9646 -0.0619 0.2563 -0.0017 -0.0014 0.0031 -0.884 -0.764 1.648 -0.315 -0.273 0.588 -0.295 -0.255 0.55 10 H 1 0.2636 0.712 0.6509 0.0051 -0.6757 0.7371 0.9646 -0.191 -0.1817 -0.0017 -0.0014 0.0031 -0.884 -0.764 1.648 -0.315 -0.273 0.588 -0.295 -0.255 0.55 11 H 1 -0.2636 0.9195 -0.2917 -0.0052 0.301 0.9536 0.9646 0.2529 -0.0746 -0.0017 -0.0014 0.0031 -0.884 -0.764 1.648 -0.315 -0.273 0.588 -0.295 -0.255 0.55 12 H 1 -0.3202 0.9297 0.1821 -0.6598 -0.3568 0.6613 0.6798 0.0916 0.7277 -0.0062 -0.0033 0.0095 -3.318 -1.735 5.053 -1.184 -0.619 1.803 -1.107 -0.579 1.686 13 H 1 -0.3628 0.366 0.8569 0.6577 -0.5509 0.5138 0.6602 0.75 -0.0408 -0.0062 -0.0035 0.0097 -3.316 -1.841 5.157 -1.183 -0.657 1.84 -1.106 -0.614 1.72 14 H 1 0.2419 -0.408 0.8804 0.9645 0.0022 -0.2641 0.1058 0.913 0.394 -0.0107 -0.0082 0.0189 -5.718 -4.382 10.099 -2.04 -1.563 3.604 -1.907 -1.462 3.369 15 H 1 0.1553 0.9225 -0.3534 0.9751 -0.2005 -0.0948 0.1583 0.3299 0.9307 -0.0106 -0.0078 0.0184 -5.663 -4.18 9.843 -2.021 -1.492 3.512 -1.889 -1.394 3.283 16 H 1 0.3629 -0.5591 0.7454 0.6576 0.7204 0.2202 0.6602 -0.4103 -0.6291 -0.0062 -0.0035 0.0097 -3.315 -1.841 5.156 -1.183 -0.657 1.84 -1.106 -0.614 1.72 17 H 1 0.3203 0.3071 0.8962 -0.6597 0.7512 -0.0216 0.6798 0.5843 -0.4432 -0.0062 -0.0033 0.0095 -3.318 -1.735 5.053 -1.184 -0.619 1.803 -1.107 -0.579 1.685 18 H 1 0.2422 0.9663 -0.0869 0.9644 -0.2301 0.1301 -0.1058 0.1153 0.9877 -0.0107 -0.0082 0.0189 -5.718 -4.381 10.099 -2.04 -1.563 3.603 -1.907 -1.461 3.369 19 H 1 -0.1553 0.7673 0.6222 0.9751 0.0181 0.221 -0.1583 -0.641 0.751 -0.0106 -0.0078 0.0184 -5.663 -4.18 9.843 -2.021 -1.492 3.512 -1.889 -1.394 3.283 20 H 1 -0.242 0.5585 0.7935 0.9645 0.2276 0.134 -0.1057 0.7977 -0.5937 -0.0107 -0.0082 0.0189 -5.718 -4.381 10.099 -2.04 -1.563 3.604 -1.907 -1.461 3.369 21 H 1 0.1554 -0.1551 0.9756 0.9751 0.1823 -0.1263 -0.1582 0.9709 0.1796 -0.0106 -0.0078 0.0184 -5.662 -4.18 9.842 -2.02 -1.491 3.512 -1.889 -1.394 3.283 22 H 1 0.3629 0.9251 0.1115 -0.6577 0.1695 0.734 0.6601 -0.3397 0.6699 -0.0062 -0.0035 0.0097 -3.316 -1.841 5.157 -1.183 -0.657 1.84 -1.106 -0.614 1.72 23 H 1 -2.91474250e-01 2.59486072e-05 5.47373682e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000000212 0.000003662 -0.000001303 0.000032014 0.000047019 -0.000002652 -0.000014596 -0.000023282 -0.000014111 0.000013208 -0.000001658 -0.000010662 -0.000014166 -0.000000412 0.000036461 0.000013708 -0.000029776 -0.000040380 -0.000052036 0.000057690 0.000036637 -0.000003194 -0.000024504 0.000017820 0.000011180 -0.000026627 -0.000022117 -0.000001488 -0.000005927 -0.000005662 0.000002823 0.000003582 -0.000005982 -0.000000676 0.000001883 0.000014810 0.000012419 0.000040494 0.000001724 -0.000020900 -0.000017838 -0.000039531 -0.000001089 -0.000001191 0.000033581 0.000015236 -0.000038330 -0.000015007 -0.000017111 -0.000023183 0.000027973 0.000013129 -0.000024770 -0.000030866 -0.000005616 0.000039496 -0.000022605 0.000010721 0.000006403 0.000040478 -0.000010170 -0.000028596 -0.000020534 0.000022799 0.000029666 -0.000023436 -0.000015440 0.000037469 0.000006430 0.000009459 -0.000021269 0.000038936 0.000057690 0.000023620 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7542 0.7542 0.7542 0.7542 0.7542 open 1 1 1 -351.593433072905 -351.593456048274 -0.000022975369 -351.593457453769 -0.000001405496 -351.593457491647 -0.000000037877 -351.593457492902 -0.000000001255 -351.593457493227 -0.000000000325 -351.593457493243 -0.000000000016 -351.593457493249 -0.000000000006 -351.593457493 8 0.7542 3.470930191488e+02 -1.791016002393e+03 6.025326660433e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147391292 LenY= 2147346751 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7542 (Enter /u/local/apps/gaussian/16_sse4/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 C C C C C C C C C H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00978 0.00254 0.05687 -0.02181 0.05697 -0.02175 0.34634 -0.02181 0.05689 -0.00001 -0.00001 -0.00001 0.00014 0.00016 0.00361 0.00366 0.00016 0.00014 0.00362 0.00366 0.00361 0.00366 0.00016 0.00014 10.99295 2.85713 63.93559 -24.52391 64.04437 -24.44627 389.35132 -24.51376 63.96029 -0.04960 -0.05050 -0.05010 0.62987 0.69821 16.14268 16.34935 0.70586 0.63936 16.15919 16.36062 16.14225 16.35402 0.69672 0.63635 3.92256 1.01950 22.81381 -8.75074 22.85263 -8.72304 138.93023 -8.74712 22.82262 -0.01770 -0.01802 -0.01788 0.22475 0.24914 5.76011 5.83385 0.25187 0.22814 5.76600 5.83788 5.75996 5.83552 0.24861 0.22706 3.66685 0.95304 21.32662 -8.18029 21.36290 -8.15440 129.87362 -8.17691 21.33486 -0.01654 -0.01685 -0.01671 0.21010 0.23290 5.38462 5.45356 0.23545 0.21327 5.39013 5.45732 5.38448 5.45511 0.23240 0.21226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.004157 0.015447 0.071749 -0.000744 0.071771 -0.000729 0.992227 -0.000737 0.071753 0.002763 0.002763 0.002763 0.002136 0.002146 -0.007661 -0.007680 0.002146 0.002136 -0.007663 -0.007681 -0.007661 -0.007679 0.002145 0.002136 -0.002078 -0.007718 -0.040112 -0.015636 -0.032837 0.011778 -0.496109 0.004978 -0.034671 -0.001343 -0.001436 -0.001366 0.000521 -0.001719 -0.008223 -0.003226 -0.004718 0.001901 0.003039 0.018247 0.016676 -0.003498 0.003215 -0.005626 -0.002079 -0.007729 -0.031637 0.016380 -0.038934 -0.011049 -0.496118 -0.004240 -0.037081 -0.001420 -0.001327 -0.001397 -0.002657 -0.000427 0.015884 0.010906 0.002573 -0.004037 0.004624 -0.010566 -0.009015 0.011177 -0.005361 0.003490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000001 -0.000014 -0.000928 -0.002379 0.006159 0.018417 -0.000027 -0.016054 -0.005211 -0.001114 0.000146 0.000967 -0.004628 0.003282 0.001508 -0.002209 0.003494 0.006609 0.002002 0.003448 -0.003509 -0.001240 -0.006776 -0.001980 0.000000 0.000005 0.006551 0.019917 -0.002482 -0.007889 0.000042 -0.012013 -0.004072 0.000474 -0.001201 0.000728 0.004958 0.005929 0.003182 0.002705 -0.005809 0.001530 -0.002896 0.000559 -0.000285 -0.003266 -0.000121 -0.006486 -0.000000 -0.000001 -0.001061 -0.003924 -0.003157 -0.011922 0.000006 0.015821 0.004202 -0.000041 -0.000013 0.000054 -0.004346 0.004579 0.007871 -0.012555 -0.002848 0.003551 -0.014375 0.000161 0.006502 0.012397 -0.001732 0.000798 0.0 0.1719 0.9851 1.0E-4 0.9851 -0.1719 1.0 -1.0E-4 0.0 -0.0021 -0.0021 0.0042 -0.279 -0.279 0.558 -0.1 -0.1 0.199 -0.093 -0.093 0.186 1 C 13 -1.0E-4 0.1092 0.994 6.0E-4 0.994 -0.1092 1.0 -6.0E-4 2.0E-4 -0.0077 -0.0077 0.0154 -1.037 -1.036 2.073 -0.37 -0.37 0.74 -0.346 -0.345 0.691 2 C 13 0.0011 0.9926 0.1215 -0.0637 -0.1211 0.9906 0.998 -0.0088 0.0631 -0.0402 -0.0319 0.0722 -5.4 -4.284 9.685 -1.927 -1.529 3.456 -1.801 -1.429 3.23 3 C 13 -0.0082 0.9921 0.1248 0.8371 0.0751 -0.5418 0.5469 -0.1001 0.8312 -0.0161 -0.0138 0.03 -2.162 -1.858 4.02 -0.771 -0.663 1.435 -0.721 -0.62 1.341 4 C 13 -0.0011 0.3915 0.9202 -0.0639 0.9183 -0.3907 0.998 0.0592 -0.024 -0.0403 -0.0319 0.0722 -5.404 -4.284 9.688 -1.928 -1.529 3.457 -1.803 -1.429 3.232 5 C 13 0.0068 0.3889 0.9213 0.8373 -0.506 0.2074 0.5468 0.7699 -0.3291 -0.0161 -0.0138 0.03 -2.166 -1.854 4.019 -0.773 -0.661 1.434 -0.722 -0.618 1.341 6 C 13 -0.0 -0.4413 0.8974 0.0 0.8974 0.4413 1.0 -0.0 0.0 -0.4961 -0.4961 0.9922 -66.575 -66.573 133.147 -23.756 -23.755 47.51 -22.207 -22.206 44.413 7 C 13 -0.0078 -0.6039 0.797 0.8371 0.432 0.3356 -0.547 0.6698 0.5021 -0.0161 -0.0138 0.0299 -2.162 -1.857 4.019 -0.771 -0.663 1.434 -0.721 -0.619 1.341 8 C 13 0.0011 -0.6011 0.7992 0.0637 0.7976 0.5999 0.998 -0.0502 -0.0391 -0.0402 -0.0319 0.0722 -5.401 -4.284 9.685 -1.927 -1.529 3.456 -1.802 -1.429 3.231 9 C 13 0.2641 0.8877 -0.3772 -2.0E-4 0.3912 0.9203 0.9645 -0.243 0.1035 -0.0017 -0.0014 0.0031 -0.884 -0.767 1.651 -0.315 -0.274 0.589 -0.295 -0.256 0.551 10 H 1 0.2641 -0.1168 0.9574 1.0E-4 0.9926 0.1211 0.9645 0.0318 -0.2621 -0.0017 -0.0014 0.0031 -0.884 -0.767 1.651 -0.316 -0.274 0.589 -0.295 -0.256 0.551 11 H 1 -0.2641 0.7701 0.5807 3.0E-4 -0.602 0.7985 0.9645 0.2111 0.1588 -0.0017 -0.0014 0.0031 -0.884 -0.767 1.651 -0.315 -0.274 0.589 -0.295 -0.256 0.551 12 H 1 -0.3354 0.3372 0.8797 0.6616 0.749 -0.0348 0.6706 -0.5703 0.4743 -0.0062 -0.0034 0.0096 -3.315 -1.795 5.11 -1.183 -0.641 1.823 -1.106 -0.599 1.705 13 H 1 -0.3345 -0.5415 0.7713 -0.6616 0.7178 0.217 0.6711 0.4377 0.5984 -0.0062 -0.0034 0.0096 -3.315 -1.792 5.108 -1.183 -0.64 1.823 -1.106 -0.598 1.704 14 H 1 -0.2026 0.9452 -0.2558 0.9705 0.1589 -0.1816 0.131 0.2851 0.9495 -0.0107 -0.008 0.0187 -5.697 -4.273 9.97 -2.033 -1.525 3.558 -1.9 -1.425 3.326 15 H 1 0.2046 0.8571 0.4728 0.9702 -0.1135 -0.214 0.1297 -0.5025 0.8548 -0.0107 -0.008 0.0187 -5.698 -4.278 9.976 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1.95234 1.99987 2.01125 2.01126 2.01578 2.05962 2.05963 2.06470 2.09320 2.09323 2.12626 2.12627 2.15180 2.16260 2.18920 2.18920 2.22345 2.30087 2.30088 2.30886 2.34101 2.38586 2.38586 2.44320 2.44321 2.45041 2.45849 2.51724 2.51725 2.55308 2.59619 2.59620 2.63449 2.67534 2.67534 2.68689 2.72664 2.72666 2.79142 2.79142 2.80972 2.83742 2.93607 2.93609 2.96050 2.96051 2.99845 3.01817 3.02742 3.02743 3.10069 3.10073 3.10143 3.10672 3.12887 3.12889 3.22494 3.22497 2-A. -2.91244320e-01 -8.14282939e-05 -2.08100648e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7403 -0.0002 -0.0000 0.7403 -60.9659 -56.8023 -56.8023 -0.0001 -0.0001 -0.0001 -2.7758 1.3879 1.3879 -0.0001 -0.0001 -0.0001 -8.3968 1.2794 3.3706 0.2936 0.0000 0.0000 0.2931 -1.2807 -3.3704 -0.0002 -734.8452 -387.2722 -387.2607 -0.0006 -0.0009 -0.0676 -0.0008 -0.0862 0.0000 -178.9211 -178.9184 -129.0884 -0.0002 0.0864 0.0670 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -351.5934575 0.754191 0. 0.750014 4.099E-9 1.221E-5 -2.0637133,1.0317888,1.0319245,0.000005,0.0000742,0.000031 C01 [X(C9H15)] -0.2912443 -0.0000413 0.0000665 0.000009236 -0.000002874 0.000000429 -0.000027400 -0.000006685 -0.000041533 0.000020653 0.000005389 0.000021048 -0.000025826 -0.000010517 0.000006091 0.000007323 -0.000000823 0.000013744 -0.000010540 0.000002178 0.000025820 0.000031215 0.000026621 -0.000038530 -0.000032346 -0.000005074 0.000001821 0.000025961 -0.000012375 0.000004767 -0.000002000 0.000003518 -0.000002103 -0.000001076 -0.000001987 -0.000000761 -0.000000986 0.000000602 0.000000796 -0.000001778 0.000005493 0.000002575 -0.000000451 -0.000003163 -0.000000284 0.000001321 -0.000001461 0.000000473 0.000001914 0.000004791 -0.000000690 -0.000004688 0.000001925 0.000001945 0.000001115 0.000000867 0.000001970 0.000005407 -0.000000829 -0.000000092 -0.000000048 -0.000000974 0.000002454 0.000003999 0.000001648 -0.000002229 0.000002269 -0.000003463 0.000002791 -0.000001779 0.000001899 -0.000003962 -0.000001495 -0.000004706 0.000003457 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,0,.0001;-.9264,0,0;-.3829,-1.0432,-1.0009;1.1833,-1.0418,-.9961;-.3829,-.3451,1.4039;1.1832,-.3418,1.4003;1.6024,0,.0001;1.1833,1.3836,-.4041;-.3829,1.3884,-.4031;-2.8489,.2444,-.9982;-2.8489,.7424,.7108;-2.8489,-.9867,.2876;-.7696,-.8149,-2.0075;-.7724,-2.039,-.7333;1.5695,-2.0344,-.717;1.5723,-.8094,-1.9996;-.7722,.3846,2.1325;-.7696,-1.331,1.7095;1.5696,.3962,2.1203;1.5722,-1.3271,1.7007;1.5696,1.638,-1.4033;1.5723,2.1364,.2989;-.7722,1.6544,-1.3994;-.7697,2.1461,.2977; Gaussian 16 GINC-N7062 HUILINGS Title Card Required ES64L-G16RevA.03 66 C1[X(C9H15)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,0,.0001;-.9264,0,0;-.3829,-1.0432,-1.0009;1.1833,-1.0418,-.9961;-.3829,-.3451,1.4039;1.1832,-.3418,1.4003;1.6024,0,.0001;1.1833,1.3836,-.4041;-.3829,1.3884,-.4031;-2.8489,.2444,-.9982;-2.8489,.7424,.7108;-2.8489,-.9867,.2876;-.7696,-.8149,-2.0075;-.7724,-2.039,-.7333;1.5695,-2.0344,-.717;1.5723,-.8094,-1.9996;-.7722,.3846,2.1325;-.7696,-1.331,1.7095;1.5696,.3962,2.1203;1.5722,-1.3271,1.7007;1.5696,1.638,-1.4033;1.5723,2.1364,.2989;-.7722,1.6544,-1.3994;-.7697,2.1461,.2977; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/8891241.1.msa_smp.q/Gau-3706.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 2 10 11 12 3 5 9 4 13 14 7 15 16 6 17 18 7 19 20 8 9 21 22 23 24 1.5259 1.1016 1.1017 1.1017 1.5445 1.5445 1.5445 1.5662 1.1022 1.1022 1.5012 1.101 1.101 1.5661 1.1022 1.1022 1.5011 1.101 1.101 1.5012 1.5662 1.101 1.101 1.1022 1.1022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 10 10 11 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 5 7 7 19 4 4 6 7 7 7 9 9 21 2 2 2 8 8 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 11 12 12 3 5 9 5 9 9 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 22 21 22 22 8 23 24 23 24 24 111.1001 111.1019 111.1002 107.7937 107.7925 107.7949 110.6007 110.6006 110.6004 108.32 108.3147 108.3212 110.4429 109.1754 109.1861 110.6939 110.6941 106.554 106.3683 110.5351 110.5358 111.0639 111.076 107.3047 110.4459 109.1851 109.1731 110.6936 110.6928 106.5559 106.369 110.5362 110.5352 111.0623 111.0739 107.3073 112.5249 112.5214 112.5269 106.3694 111.0614 111.0763 110.5348 110.5361 107.3058 110.4417 109.1837 109.1769 110.694 110.6957 106.5547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 12 12 12 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 4 4 4 6 6 6 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 5 9 3 5 9 3 5 9 4 13 14 4 13 14 4 13 14 6 17 18 6 17 18 6 17 18 8 23 24 8 23 24 8 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 7 19 20 7 19 20 7 19 20 4 8 4 8 4 8 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 -59.9403 -179.9421 60.0547 -179.9407 60.0575 -59.9457 60.0574 -59.9444 -179.9476 -179.9045 58.164 -57.9657 -58.5443 179.5241 63.3945 58.7391 -63.1925 -179.3221 -179.9093 -57.9698 58.1601 58.7305 -179.33 -63.2001 -58.5487 63.3908 179.5207 -179.911 -57.9747 58.1551 -58.5544 63.3819 179.5117 58.7282 -179.3355 -63.2056 -0.1535 120.5124 -120.8343 120.8787 -118.4555 0.1978 -121.1992 -0.5334 118.1199 64.2838 -64.1029 -56.0409 175.5724 -175.3837 56.2296 -0.1498 120.515 -120.8281 -121.1959 -0.531 118.1258 120.8807 -118.4544 0.2024 -64.1036 64.2802 175.5708 -56.0454 56.2272 -175.3889 64.2837 -56.04 -175.3827 -64.102 175.5743 56.2317 -0.1491 -121.1909 120.8852 120.5143 -0.5276 -118.4514 -120.831 118.1271 0.2033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00311 0.00429 0.00432 0.02236 0.02242 0.02406 0.03307 0.03310 0.03900 0.03943 0.04050 0.04098 0.04100 0.04478 0.04479 0.04560 0.04562 0.04600 0.04601 0.05806 0.06563 0.06567 0.06850 0.07008 0.07011 0.07358 0.07429 0.08227 0.08229 0.08920 0.09113 0.09574 0.09579 0.10382 0.10393 0.12199 0.14733 0.14742 0.18624 0.18632 0.21882 0.21890 0.23607 0.23615 0.26125 0.27129 0.28127 0.28159 0.30344 0.32166 0.33255 0.33435 0.33447 0.33618 0.33697 0.33707 0.33847 0.33857 0.33860 0.34080 0.34089 0.34102 0.34107 0.34287 0.34422 Angle between quadratic step and forces= 81.07 degrees. 1 2 0.00032002 0.00000006 0.00000005 0.00000001 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 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 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 2.88360 2.08181 2.08182 2.08182 2.91871 2.91859 2.91871 2.95969 2.08289 2.08287 2.83677 2.08065 2.08064 2.95959 2.08287 2.08289 2.83663 2.08066 2.08065 2.83679 2.95969 2.08064 2.08065 2.08286 2.08289 1.93906 1.93909 1.93906 1.88136 1.88133 1.88138 1.93035 1.93035 1.93034 1.89054 1.89045 1.89056 1.92759 1.90547 1.90566 1.93197 1.93198 1.85972 1.85648 1.92920 1.92921 1.93843 1.93864 1.87282 1.92764 1.90564 1.90543 1.93197 1.93195 1.85975 1.85649 1.92922 1.92920 1.93840 1.93860 1.87287 1.96393 1.96387 1.96397 1.85650 1.93839 1.93865 1.92920 1.92922 1.87284 1.92757 1.90561 1.90550 1.93197 1.93200 1.85973 -1.04616 -3.14058 1.04815 -3.14056 1.04820 -1.04625 1.04820 -1.04623 -3.14068 -3.13993 1.01515 -1.01169 -1.02179 3.13329 1.10644 1.02519 -1.10292 -3.12976 -3.14001 -1.01176 1.01509 1.02504 -3.12990 -1.10305 -1.02187 1.10638 3.13323 -3.14004 -1.01185 1.01500 -1.02197 1.10622 3.13307 1.02500 -3.12999 -1.10315 -0.00268 2.10334 -2.10896 2.10973 -2.06744 0.00345 -2.11533 -0.00931 2.06158 1.12196 -1.11881 -0.97810 3.06432 -3.06102 0.98139 -0.00261 2.10338 -2.10885 -2.11527 -0.00927 2.06168 2.10977 -2.06742 0.00353 -1.11882 1.12190 3.06429 -0.97818 0.98135 -3.06111 1.12196 -0.97808 -3.06101 -1.11879 3.06435 0.98143 -0.00260 -2.11518 2.10985 2.10337 -0.00921 -2.06737 -2.10890 2.06171 0.00355 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -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 0.00000 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00004 0.00001 -0.00000 -0.00000 -0.00008 0.00009 -0.00002 -0.00009 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00013 0.00000 0.00001 -0.00002 -0.00011 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00006 0.00003 -0.00001 0.00000 0.00003 -0.00011 0.00005 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00004 -0.00003 -0.00007 0.00003 -0.00008 0.00003 0.00002 -0.00011 0.00005 0.00002 -0.00002 0.00006 0.00001 -0.00008 0.00001 -0.00001 -0.00000 -0.00044 -0.00050 -0.00037 -0.00039 -0.00045 -0.00033 -0.00039 -0.00045 -0.00032 -0.00034 -0.00031 -0.00027 -0.00027 -0.00023 -0.00019 -0.00038 -0.00035 -0.00031 -0.00026 -0.00024 -0.00026 -0.00035 -0.00034 -0.00035 -0.00033 -0.00031 -0.00033 -0.00027 -0.00021 -0.00025 -0.00019 -0.00013 -0.00017 -0.00023 -0.00017 -0.00021 0.00046 0.00052 0.00054 0.00039 0.00045 0.00047 0.00039 0.00045 0.00047 -0.00031 -0.00017 -0.00038 -0.00024 -0.00034 -0.00020 0.00053 0.00059 0.00058 0.00056 0.00062 0.00061 0.00056 0.00062 0.00061 -0.00026 -0.00034 -0.00035 -0.00044 -0.00030 -0.00039 -0.00039 -0.00048 -0.00040 -0.00025 -0.00035 -0.00027 0.00045 0.00039 0.00039 0.00053 0.00046 0.00047 0.00055 0.00049 0.00049 -0.00004 0.00001 -0.00000 -0.00000 -0.00008 0.00009 -0.00002 -0.00009 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00013 0.00000 0.00001 -0.00002 -0.00011 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00006 0.00003 -0.00001 0.00000 0.00003 -0.00011 0.00005 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00000 0.00002 -0.00009 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00003 0.00001 -0.00004 -0.00003 -0.00007 0.00003 -0.00008 0.00003 0.00002 -0.00011 0.00005 0.00002 -0.00002 0.00006 0.00001 -0.00008 0.00001 -0.00001 -0.00000 -0.00044 -0.00050 -0.00037 -0.00039 -0.00045 -0.00033 -0.00039 -0.00045 -0.00032 -0.00034 -0.00031 -0.00027 -0.00027 -0.00023 -0.00019 -0.00038 -0.00035 -0.00031 -0.00026 -0.00024 -0.00026 -0.00035 -0.00034 -0.00035 -0.00033 -0.00031 -0.00033 -0.00027 -0.00021 -0.00025 -0.00019 -0.00013 -0.00017 -0.00023 -0.00017 -0.00021 0.00046 0.00052 0.00054 0.00039 0.00045 0.00047 0.00039 0.00045 0.00047 -0.00031 -0.00017 -0.00038 -0.00024 -0.00034 -0.00020 0.00053 0.00059 0.00058 0.00056 0.00062 0.00061 0.00056 0.00062 0.00061 -0.00026 -0.00034 -0.00035 -0.00044 -0.00030 -0.00039 -0.00039 -0.00048 -0.00040 -0.00025 -0.00035 -0.00027 0.00045 0.00039 0.00039 0.00053 0.00046 0.00047 0.00055 0.00049 0.00049 2.88357 2.08182 2.08182 2.08182 2.91862 2.91868 2.91869 2.95960 2.08289 2.08288 2.83680 2.08065 2.08065 2.95961 2.08288 2.08289 2.83676 2.08066 2.08066 2.83677 2.95958 2.08065 2.08066 2.08287 2.08289 1.93906 1.93909 1.93910 1.88132 1.88135 1.88136 1.93040 1.93038 1.93033 1.89054 1.89048 1.89045 1.92764 1.90539 1.90567 1.93196 1.93200 1.85971 1.85652 1.92922 1.92921 1.93845 1.93856 1.87282 1.92765 1.90560 1.90546 1.93200 1.93194 1.85974 1.85651 1.92928 1.92917 1.93841 1.93857 1.87284 1.96386 1.96390 1.96389 1.85653 1.93841 1.93853 1.92925 1.92924 1.87282 1.92763 1.90563 1.90542 1.93198 1.93200 1.85973 -1.04659 -3.14108 1.04778 -3.14095 1.04775 -1.04658 1.04781 -1.04668 -3.14100 -3.14027 1.01484 -1.01196 -1.02206 3.13305 1.10625 1.02481 -1.10327 -3.13007 -3.14027 -1.01201 1.01482 1.02469 -3.13023 -1.10340 -1.02220 1.10607 3.13290 -3.14031 -1.01206 1.01475 -1.02216 1.10609 3.13290 1.02477 -3.13017 -1.10336 -0.00222 2.10386 -2.10842 2.11012 -2.06699 0.00392 -2.11494 -0.00886 2.06205 1.12166 -1.11898 -0.97847 3.06408 -3.06136 0.98119 -0.00208 2.10398 -2.10827 -2.11471 -0.00865 2.06229 2.11033 -2.06680 0.00415 -1.11907 1.12156 3.06394 -0.97861 0.98105 -3.06150 1.12157 -0.97856 -3.06141 -1.11904 3.06400 0.98116 -0.00215 -2.11479 2.11023 2.10390 -0.00874 -2.06690 -2.10835 2.06220 0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001148 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.586779e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 2 10 11 12 3 5 9 4 13 14 7 15 16 6 17 18 7 19 20 8 9 21 22 23 24 1.5259 1.1016 1.1017 1.1017 1.5445 1.5445 1.5445 1.5662 1.1022 1.1022 1.5012 1.101 1.101 1.5661 1.1022 1.1022 1.5011 1.101 1.101 1.5012 1.5662 1.101 1.101 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 10 10 11 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 6 6 17 5 5 5 7 7 19 4 4 6 7 7 7 9 9 21 2 2 2 8 8 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 11 12 12 3 5 9 5 9 9 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 8 8 9 21 22 21 22 22 8 23 24 23 24 24 111.1001 111.1019 111.1002 107.7937 107.7925 107.7949 110.6007 110.6006 110.6004 108.32 108.3147 108.3212 110.4429 109.1754 109.1861 110.6939 110.6941 106.554 106.3683 110.5351 110.5358 111.0639 111.076 107.3047 110.4459 109.1851 109.1731 110.6936 110.6928 106.5559 106.369 110.5362 110.5352 111.0623 111.0739 107.3073 112.5249 112.5214 112.5269 106.3694 111.0614 111.0763 110.5348 110.5361 107.3058 110.4417 109.1837 109.1769 110.694 110.6957 106.5547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 12 12 12 1 1 1 5 5 5 9 9 9 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 15 15 16 16 2 2 2 17 17 17 18 18 18 5 5 19 19 20 20 4 4 4 6 6 6 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 5 9 3 5 9 3 5 9 4 13 14 4 13 14 4 13 14 6 17 18 6 17 18 6 17 18 8 23 24 8 23 24 8 23 24 7 15 16 7 15 16 7 15 16 6 8 6 8 6 8 7 19 20 7 19 20 7 19 20 4 8 4 8 4 8 9 21 22 9 21 22 2 23 24 2 23 24 2 23 -59.9403 -179.9421 60.0547 -179.9407 60.0575 -59.9457 60.0574 -59.9444 -179.9476 -179.9045 58.164 -57.9657 -58.5443 179.5241 63.3945 58.7391 -63.1925 -179.3221 -179.9093 -57.9698 58.1601 58.7305 -179.33 -63.2001 -58.5487 63.3908 179.5207 -179.911 -57.9747 58.1551 -58.5544 63.3819 179.5117 58.7282 -179.3355 -63.2056 -0.1535 120.5124 -120.8343 120.8787 -118.4555 0.1978 -121.1992 -0.5334 118.1199 64.2838 -64.1029 -56.0409 175.5724 -175.3837 56.2296 -0.1498 120.515 -120.8281 -121.1959 -0.531 118.1258 120.8807 -118.4544 0.2024 -64.1036 64.2802 175.5708 -56.0454 56.2272 -175.3889 64.2837 -56.04 -175.3827 -64.102 175.5743 56.2317 -0.1491 -121.1909 120.8852 120.5143 -0.5276 -118.4514 -120.831 118.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 201 A 201 330 210 35 34 489.8162111272 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0193514200 0.000000 1.525936 0.000000 2.524384 1.544513 0.000000 3.910897 2.555054 1.566200 0.000000 2.524333 1.544452 2.504086 2.949351 0.000000 3.910838 2.555009 2.951385 2.496631 1.566149 0.000000 4.054649 2.528713 2.455928 1.501154 2.455841 1.501082 0.000000 3.910882 2.555036 2.949358 2.496647 2.951351 2.496668 1.501164 0.000000 2.524379 1.544513 2.504051 2.951390 2.504105 2.949433 2.455954 1.566201 0.000000 1.101644 2.180010 2.781893 4.232328 3.492702 4.728098 4.568376 4.231928 2.782811 0.000000 1.101653 2.180040 3.492780 4.728175 2.782831 4.231913 4.568381 4.232343 2.781962 1.780171 0.000000 1.101653 2.180018 2.782843 4.231923 2.781892 4.232264 4.568347 4.728137 3.492763 1.780157 1.780191 0.000000 2.743305 2.172265 1.102215 2.210864 3.465230 3.956072 3.212546 3.349304 2.752823 2.542451 3.760039 3.101641 0.000000 2.741874 2.172396 1.102205 2.210859 2.754789 3.355180 3.214754 3.955675 3.465283 3.097785 3.759544 2.541970 1.766922 0.000000 4.563772 3.298839 2.207953 1.101033 3.341253 2.738067 2.157270 3.453938 3.952985 4.979388 5.410342 4.650714 2.936661 2.341937 0.000000 4.566287 3.301027 2.207959 1.101028 3.952486 3.453885 2.157418 2.739660 3.346884 4.654031 5.413068 4.980910 2.341932 2.934792 1.773619 0.000000 2.741836 2.172330 3.465296 3.955645 1.102207 2.210808 3.214642 3.355091 2.754750 3.759471 2.541966 3.097841 4.310228 3.753246 4.410778 4.898609 0.000000 2.743185 2.172186 2.752906 3.349327 1.102220 2.210808 3.212467 3.956053 3.465242 3.759911 3.101546 2.542366 3.752627 2.543366 3.443024 4.417473 1.766948 0.000000 4.563756 3.298822 3.952980 3.453903 2.207924 1.101037 2.157190 2.738100 3.341356 5.410308 4.650754 4.979374 4.896639 4.422447 3.736020 4.292632 2.341898 2.936620 0.000000 4.566160 3.300935 3.346848 2.739607 2.207909 1.101034 2.157332 3.453920 3.952546 5.412921 4.980843 4.653876 4.415492 3.453673 2.518978 3.736280 2.934776 2.341852 1.773656 0.000000 4.563795 3.298829 3.341203 2.738006 3.952917 3.453903 2.157244 1.101028 2.207947 4.650773 4.979456 5.410322 3.442953 4.410732 3.735974 2.518958 4.422346 4.896585 3.736031 4.292617 0.000000 4.566236 3.300997 3.952513 3.453927 3.346888 2.739743 2.157433 1.101033 2.207967 4.980874 4.653997 5.413012 4.417452 4.898674 4.292709 3.736343 3.453650 4.415546 2.519125 3.736434 1.773631 0.000000 2.741902 2.172361 2.754577 3.355038 3.465282 3.955677 3.214716 2.210855 1.102201 2.541973 3.097955 3.759513 2.543082 3.753036 4.422292 3.453569 3.753216 4.310193 4.410859 4.898595 2.341928 2.934835 0.000000 2.743250 2.172285 3.465235 3.956133 2.753048 3.349535 3.212632 2.210888 1.102218 3.101500 2.542469 3.760028 3.752534 4.310278 4.896724 4.415550 2.543460 3.752744 3.443279 4.417669 2.936653 2.341972 1.766928 0.000000 C9H15(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4523,-.0001,0;-.9264,0,0;-.3829,.1759,-1.435;1.1833,.173,-1.431;-.3829,-1.3306,.5652;1.1832,-1.3258,.5657;1.6023,-.0001,.0001;1.1832,1.1528,.8653;-.383,1.1549,.8697;-2.8489,.9455,-.4028;-2.8489,-.124,1.0203;-2.8489,-.8216,-.6175;-.7696,1.1185,-1.8556;-.7723,-.6352,-2.0717;1.5696,-.6454,-2.0582;1.5723,1.1155,-1.8463;-.7723,-1.4765,1.586;-.7696,-2.1662,-.0408;1.5695,-1.4598,1.588;1.5722,-2.1568,-.043;1.5696,2.1051,.4701;1.5722,1.0413,1.8893;-.7723,2.1118,.4855;-.7697,1.048,1.8963; 2.4092811 1.5953712 1.5953547 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -351.593457493243 -351.593457493 1 0.7542 3.470930193050e+02 -1.791016004013e+03 6.025326675076e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147391292 LenY= 2147346751 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7542 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7090 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=832607254. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.53D-14 1.33D-09 XBig12= 6.76D+01 1.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.53D-14 1.33D-09 XBig12= 4.31D+00 3.92D-01. 72 vectors produced by pass 2 Test12= 1.53D-14 1.33D-09 XBig12= 1.27D-01 1.20D-01. 72 vectors produced by pass 3 Test12= 1.53D-14 1.33D-09 XBig12= 1.15D-03 6.35D-03. 72 vectors produced by pass 4 Test12= 1.53D-14 1.33D-09 XBig12= 1.15D-05 4.84D-04. 72 vectors produced by pass 5 Test12= 1.53D-14 1.33D-09 XBig12= 1.51D-07 5.63D-05. 72 vectors produced by pass 6 Test12= 1.53D-14 1.33D-09 XBig12= 1.02D-09 4.16D-06. 29 vectors produced by pass 7 Test12= 1.53D-14 1.33D-09 XBig12= 6.11D-12 2.81D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.33D-09 XBig12= 4.19D-14 2.24D-08. 1 vectors produced by pass 9 Test12= 1.53D-14 1.33D-09 XBig12= 3.00D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.725 0.002 88.021 0.000 0.013 88.040 96.044 0.000 98.330 -0.000 0.001 98.331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00978 0.00254 0.05687 -0.02181 0.05697 -0.02175 0.34634 -0.02181 0.05689 -0.00001 -0.00001 -0.00001 0.00014 0.00016 0.00361 0.00366 0.00016 0.00014 0.00362 0.00366 0.00361 0.00366 0.00016 0.00014 10.99294 2.85714 63.93558 -24.52388 64.04436 -24.44628 389.35133 -24.51374 63.96027 -0.04960 -0.05050 -0.05010 0.62985 0.69824 16.14262 16.34939 0.70589 0.63933 16.15914 16.36068 16.14218 16.35407 0.69675 0.63633 3.92256 1.01950 22.81380 -8.75073 22.85262 -8.72304 138.93023 -8.74711 22.82261 -0.01770 -0.01802 -0.01788 0.22475 0.24915 5.76009 5.83387 0.25188 0.22813 5.76598 5.83790 5.75993 5.83554 0.24862 0.22706 3.66685 0.95304 21.32661 -8.18029 21.36290 -8.15440 129.87362 -8.17690 21.33485 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