Gaussian 09 GINC-KIMIK2032 CBGUSER 000055174 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25971.inp" -scrdir="/scratch/" chk=000055174.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 8 11 8 18 24 6 9 27 10 21 22 7 8 26 12 13 14 15 11 28 29 30 31 16 32 17 33 19 34 20 35 23 36 23 37 19 20 38 39 40 41 42 43 44 45 46 25 47 48 49 50 51 1.3674 1.4311 1.2246 1.3611 1.4269 1.4487 1.383 1.0147 1.4553 1.465 1.4649 1.5114 1.5165 1.098 1.395 1.395 1.3948 1.3949 1.5204 1.0982 1.099 1.0971 1.0952 1.3949 1.0862 1.3949 1.0867 1.3949 1.0848 1.3947 1.0871 1.3949 1.0861 1.3947 1.0861 1.3949 1.3949 1.0861 1.0865 1.0958 1.0961 1.0958 1.0942 1.0963 1.0963 1.0861 1.5138 1.0955 1.0973 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 18 6 6 9 10 10 21 4 4 4 7 7 8 6 6 12 1 1 2 4 4 14 5 5 5 11 11 28 1 1 1 10 10 30 7 7 16 7 7 17 9 9 19 9 9 20 12 12 23 13 13 23 3 3 19 14 14 18 15 15 18 5 5 5 40 40 41 5 5 5 43 43 44 16 16 17 3 3 3 25 25 47 24 24 24 49 49 50 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 24 9 27 27 21 22 22 7 8 26 8 26 26 12 13 13 2 6 6 14 15 15 11 28 29 28 29 29 10 30 31 30 31 31 16 32 32 17 33 33 19 34 34 20 35 35 23 36 36 23 37 37 19 20 20 18 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 17 46 46 25 47 48 47 48 48 49 50 51 50 51 51 115.5769 117.0688 123.5432 118.6742 117.5819 110.7144 110.7201 110.1757 109.7801 109.2899 110.6531 112.9067 106.8168 107.3496 120.0029 119.9975 119.9995 125.4655 109.6276 124.8945 120.008 119.9978 119.9942 110.6775 112.541 110.5497 110.8872 106.7261 105.1687 108.7486 109.0429 108.2171 110.2809 111.4025 109.0947 119.9916 121.8154 118.1842 119.9995 120.717 119.2834 120.0051 123.3317 116.6608 120.0073 120.7679 119.2247 120.0034 120.0183 119.9779 120.0019 120.0005 119.9976 119.9976 119.9951 120.0073 119.9915 117.6945 122.2903 119.9946 119.6799 120.3255 110.5847 112.0818 110.6248 108.4117 106.4898 108.4519 111.7259 110.2546 112.2195 105.9336 108.4605 107.9812 120.0041 119.9958 120.0001 109.0094 109.1775 111.8413 109.7712 107.4304 109.5813 110.9938 110.6302 110.6114 108.8281 108.7942 106.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 8 8 8 24 24 18 18 18 9 9 9 27 27 27 6 6 27 27 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 4 4 8 8 26 26 4 4 7 7 26 26 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 7 7 32 32 7 7 33 33 9 9 34 34 9 9 35 35 12 12 36 36 13 13 37 37 3 3 20 20 3 3 19 19 3 3 3 47 47 47 48 48 48 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 8 8 11 11 11 18 18 24 24 24 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 2 6 10 30 31 19 20 25 47 48 7 8 26 7 8 26 14 15 14 15 11 28 29 11 28 29 40 41 42 40 41 42 43 44 45 43 44 45 12 13 12 13 12 13 1 2 1 2 1 2 16 32 16 32 17 33 17 33 19 34 19 34 20 35 20 35 1 30 31 1 30 31 1 30 31 23 36 23 36 23 37 23 37 18 38 18 38 18 39 18 39 17 46 17 46 16 46 16 46 14 38 14 38 15 39 15 39 49 50 51 49 50 51 49 50 51 -0.002 -178.7697 -179.9998 -59.7085 58.8416 -29.9905 149.998 -150.6054 89.4861 -31.9586 160.416 -75.2436 42.7623 -24.8637 99.4767 -142.5174 -0.0772 179.9129 -174.8511 5.1389 -158.2295 77.0727 -40.1951 79.2718 -45.426 -162.6938 178.5629 -60.3423 60.832 -58.6217 62.4731 -176.3527 -62.3666 -179.885 59.705 174.8214 57.303 -63.107 92.2141 -87.7681 -29.9996 150.0182 -147.7684 32.2493 174.5948 -4.1815 -62.9169 118.3068 54.539 -124.2374 -179.9842 -1.0827 -0.0019 178.8996 179.9934 0.1229 0.0111 -179.8594 179.9966 0.5794 0.0065 -179.4106 -179.997 0.0198 -0.0069 -179.9901 179.2597 59.7375 -61.5557 -55.1077 -174.6298 64.0769 58.9162 -60.606 178.1008 -0.0063 179.7618 -178.9473 0.8208 -0.0121 -179.9542 179.8602 -0.0818 -0.0098 -178.2766 179.4453 1.1784 0.0107 -179.9835 179.9941 -0.0001 0.0053 179.9276 -179.7629 0.1594 0.0039 -179.9184 179.946 0.0237 -179.998 -1.8133 0.0135 178.1982 179.9975 -0.0084 -0.0139 179.9802 -179.3988 59.6818 -58.5349 -59.858 179.2226 61.0059 59.2288 -61.6906 -179.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 16175 LenP2D= 48613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.38D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00300 0.00413 0.00525 0.00615 0.00830 0.00844 0.00959 0.01016 0.01201 0.01386 0.01672 0.01844 0.01981 0.02097 0.02124 0.02143 0.02147 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02186 0.02196 0.02208 0.02291 0.02436 0.02502 0.03602 0.04479 0.05200 0.05527 0.05636 0.05741 0.05761 0.05774 0.05803 0.05964 0.06367 0.06603 0.07042 0.07092 0.07467 0.07524 0.09139 0.10867 0.11223 0.12607 0.13354 0.13533 0.15188 0.15832 0.15962 0.15990 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16017 0.16035 0.16057 0.16076 0.16627 0.17943 0.18176 0.18364 0.18772 0.21205 0.21955 0.21995 0.22002 0.22066 0.22195 0.22750 0.22929 0.23339 0.23654 0.24155 0.24443 0.25043 0.25086 0.25600 0.26582 0.27948 0.30387 0.30870 0.31361 0.32976 0.33681 0.33848 0.33999 0.34027 0.34070 0.34090 0.34106 0.34123 0.34157 0.34173 0.34214 0.34235 0.34257 0.34321 0.34384 0.34531 0.34976 0.35176 0.35207 0.35226 0.35267 0.35271 0.35313 0.35346 0.35459 0.35990 0.36474 0.36660 0.37744 0.39034 0.41087 0.42223 0.42379 0.42652 0.43230 0.45166 0.46179 0.46436 0.46494 0.46521 0.46551 0.46630 0.47239 0.47908 0.49838 0.51642 0.54244 0.93457 RFO step: Lambda=-1.71995956D-07. 1 2 3 0.00226408 0.00000837 0.00000000 0.00000229 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.63457 2.82566 2.36073 2.66764 2.78089 2.75363 2.65780 1.92638 2.79790 2.79160 2.79305 2.89583 2.93717 2.09108 2.68170 2.67522 2.68487 2.69639 2.89709 2.11467 2.08806 2.08513 2.08614 2.66957 2.07213 2.67011 2.07185 2.67470 2.06897 2.65083 2.07323 2.67270 2.07059 2.67237 2.07043 2.67125 2.67950 2.06791 2.06829 2.08773 2.11597 2.08666 2.08488 2.08691 2.11663 2.07062 2.88560 2.09882 2.09894 2.08886 2.08524 2.08521 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-0.00131 0.00005 -0.00004 0.00015 0.00006 -0.00013 -0.00005 0.00006 0.00014 0.00018 0.00018 0.00022 0.00022 0.00018 0.00010 0.00018 0.00010 -0.00001 -0.00010 0.00008 -0.00001 0.00005 0.00014 -0.00003 0.00006 0.00021 0.00020 0.00001 0.00001 -0.00037 -0.00029 -0.00019 -0.00011 0.00045 0.00040 0.00037 0.00063 0.00057 0.00054 0.00029 0.00024 0.00021 2.63457 2.82549 2.36078 2.66745 2.78054 2.75378 2.65750 1.92628 2.79786 2.79174 2.79308 2.89580 2.93706 2.09112 2.68166 2.67533 2.68495 2.69644 2.89720 2.11473 2.08806 2.08518 2.08614 2.66961 2.07212 2.67009 2.07186 2.67469 2.06898 2.65082 2.07324 2.67267 2.07060 2.67242 2.07044 2.67129 2.67952 2.06794 2.06831 2.08772 2.11597 2.08666 2.08488 2.08691 2.11664 2.07063 2.88562 2.09892 2.09901 2.08886 2.08524 2.08522 2.02927 2.04700 2.15759 2.03930 2.06396 1.96687 1.97770 1.95145 1.92274 1.95699 1.91759 1.90912 1.89731 1.85824 2.10203 2.09722 2.08353 2.16055 1.92160 2.20093 2.13793 2.08297 2.06206 1.93380 1.96708 1.89471 1.90898 1.88791 1.86857 1.84980 1.90365 1.89104 1.94074 1.97952 1.89697 2.09725 2.08811 2.09757 2.10150 2.08708 2.09460 2.10927 2.10624 2.06766 2.11237 2.08613 2.08468 2.09884 2.08992 2.09440 2.09582 2.09167 2.09569 2.18432 2.01652 2.08235 2.09870 2.07052 2.11395 2.10159 2.11084 2.07076 1.91008 1.98168 1.91665 1.88179 1.88347 1.88743 1.93151 1.90960 1.97141 1.87666 1.88576 1.88597 2.08940 2.09736 2.09642 1.86583 1.91311 1.91364 1.94029 1.93979 1.89113 1.92390 1.92990 1.93019 1.89469 1.89472 1.88946 -0.04227 3.08435 3.04876 -1.14351 0.91867 0.00195 -3.13716 -3.14112 1.03726 -1.03661 2.96108 -1.19151 0.87126 -0.41045 1.72014 -2.50027 -0.05307 3.11186 -2.96169 0.20324 -2.71655 1.42106 -0.64579 1.32871 -0.81685 -2.88371 3.04744 -1.13240 0.98292 -0.98417 1.11918 -3.04869 -0.99756 -3.06236 1.11929 3.03976 0.97496 -1.12658 1.22691 -1.88363 -0.93175 2.24089 -2.95421 0.21843 2.40410 -0.75290 -1.74075 1.38544 0.30645 -2.85054 -3.10339 0.06226 0.00740 -3.11014 3.10814 -0.02776 -0.00273 -3.13864 -3.11108 0.03648 0.00744 -3.12818 3.11780 -0.02160 -0.00147 -3.14087 3.12028 1.05379 -1.09039 -0.98405 -3.05054 1.08847 1.04541 -1.02108 3.11793 -0.00598 -3.13905 3.11142 -0.02165 -0.00337 3.14074 3.13250 -0.00656 -0.00748 3.14081 3.12828 -0.00662 -0.00452 3.13947 3.13489 -0.00431 -0.00016 -3.13768 3.13289 -0.00464 0.00483 -3.14083 -3.13930 -0.00177 -3.13763 -0.00290 0.00138 3.13611 -3.13937 -0.00011 0.00456 -3.13937 -3.14159 1.04646 -1.04623 -1.05421 3.13384 1.04115 1.05386 -1.04127 -3.13396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.008787 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.621259e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 8 11 8 18 24 6 9 27 10 21 22 7 8 26 12 13 14 15 11 28 29 30 31 16 32 17 33 19 34 20 35 23 36 23 37 19 20 38 39 40 41 42 43 44 45 46 25 47 48 49 50 51 1.3942 1.4953 1.2492 1.4117 1.4716 1.4572 1.4064 1.0194 1.4806 1.4773 1.478 1.5324 1.5543 1.1066 1.4191 1.4157 1.4208 1.4269 1.5331 1.119 1.105 1.1034 1.1039 1.4127 1.0965 1.413 1.0964 1.4154 1.0949 1.4028 1.0971 1.4143 1.0957 1.4142 1.0956 1.4136 1.4179 1.0943 1.0945 1.1048 1.1197 1.1042 1.1033 1.1043 1.1201 1.0957 1.527 1.1106 1.1107 1.1054 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 18 6 6 9 10 10 21 4 4 4 7 7 8 6 6 12 1 1 2 4 4 14 5 5 5 11 11 28 1 1 1 10 10 30 7 7 16 7 7 17 9 9 19 9 9 20 12 12 23 13 13 23 3 3 19 14 14 18 15 15 18 5 5 5 40 40 41 5 5 5 43 43 44 16 16 17 3 3 3 25 25 47 24 24 24 49 49 50 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 24 9 27 27 21 22 22 7 8 26 8 26 26 12 13 13 2 6 6 14 15 15 11 28 29 28 29 29 10 30 31 30 31 31 16 32 32 17 33 33 19 34 34 20 35 35 23 36 36 23 37 37 19 20 20 18 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 17 46 46 25 47 48 47 48 48 49 50 51 50 51 51 116.2645 117.2794 123.5932 116.8327 118.221 112.6922 113.3084 111.8057 110.1771 112.1466 109.8525 109.3826 108.7017 106.462 120.4332 120.1674 119.3765 123.7922 110.1015 126.1002 122.4932 119.3431 118.1499 110.7993 112.697 108.5606 109.3705 108.1851 107.0585 105.9833 109.0736 108.3408 111.2176 113.4029 108.6894 120.1662 119.6465 120.1728 120.4067 119.581 120.0114 120.8529 120.6823 118.464 121.0291 119.523 119.4478 120.2517 119.747 119.9995 120.0831 119.8446 120.0722 125.1487 115.5364 119.3147 120.2426 118.6326 121.1237 120.4088 120.9476 118.6435 109.4455 113.5431 109.8203 107.8156 107.9084 108.1395 110.6724 109.4143 112.9523 107.5198 108.0445 108.0584 119.7141 120.1716 120.1139 106.9013 109.6033 109.6382 111.1769 111.1393 108.3664 110.2356 110.5727 110.595 108.5542 108.5595 108.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 11 11 8 8 8 24 24 18 18 18 9 9 9 27 27 27 6 6 27 27 21 21 21 22 22 22 10 10 10 22 22 22 10 10 10 21 21 21 4 4 8 8 26 26 4 4 7 7 26 26 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 5 5 5 28 28 28 29 29 29 7 7 32 32 7 7 33 33 9 9 34 34 9 9 35 35 12 12 36 36 13 13 37 37 3 3 20 20 3 3 19 19 3 3 3 47 47 47 48 48 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 8 8 11 11 11 18 18 24 24 24 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 2 6 10 30 31 19 20 25 47 48 7 8 26 7 8 26 14 15 14 15 11 28 29 11 28 29 40 41 42 40 41 42 43 44 45 43 44 45 12 13 12 13 12 13 1 2 1 2 1 2 16 32 16 32 17 33 17 33 19 34 19 34 20 35 20 35 1 30 31 1 30 31 1 30 31 23 36 23 36 23 37 23 37 18 38 18 38 18 39 18 39 17 46 17 46 16 46 16 46 14 38 14 38 15 39 15 39 49 50 51 49 50 51 49 50 -2.4317 176.7122 174.7724 -65.4014 52.7512 0.173 -179.6952 -179.9804 59.4222 -59.4086 169.7015 -68.2051 49.9744 -23.8444 98.249 -143.5715 -3.1863 178.1872 -169.465 11.9086 -155.6932 81.3878 -37.0271 76.0955 -46.8235 -165.2384 174.594 -64.892 56.3078 -56.4128 64.1012 -174.6991 -57.2029 -175.5056 64.0842 174.1289 55.8262 -64.584 70.4113 -107.8372 -53.3021 128.4494 -169.1666 12.5849 137.7758 -43.1047 -99.6792 79.4403 17.6042 -163.2763 -177.8314 3.5529 0.4309 -178.1848 178.101 -1.5622 -0.166 -179.8292 -178.205 2.1393 0.4371 -179.2187 178.6014 -1.2732 -0.0847 -179.9593 178.8855 60.4714 -62.3879 -56.2896 -174.7037 62.437 59.9924 -58.4218 178.719 -0.3456 -179.8521 178.2628 -1.2437 -0.186 179.9541 179.4758 -0.3841 -0.4385 179.9445 179.2247 -0.3923 -0.2692 179.8727 179.6055 -0.2526 -0.0083 -179.7705 179.497 -0.2653 0.2735 -179.9641 -179.8669 -0.1045 -179.7852 -0.1779 0.0784 179.6857 -179.8513 0.01 0.2723 -179.8664 -180.0258 59.9349 -59.9655 -60.4377 179.523 59.6226 60.3652 -59.6741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2343952 0.1049683 0.0776363 -10.02177 -9.95267 -9.94638 -9.93742 -9.93390 -9.92521 -9.92209 -9.92034 -9.90987 -9.90967 -9.90910 -9.90866 -9.90843 -9.90807 -9.90789 -9.88542 -9.88501 -9.88435 -9.88307 -9.87752 -1.03170 -0.97040 -0.95114 -0.86129 -0.85541 -0.79585 -0.76433 -0.72660 -0.70153 -0.69327 -0.68806 -0.67218 -0.65546 -0.64510 -0.63262 -0.60108 -0.57629 -0.56089 -0.55195 -0.54228 -0.52911 -0.52421 -0.51240 -0.48991 -0.47966 -0.46687 -0.45858 -0.45343 -0.44171 -0.42465 -0.42261 -0.42003 -0.41849 -0.41188 -0.40301 -0.39818 -0.39234 -0.38844 -0.38470 -0.37652 -0.36608 -0.35964 -0.35726 -0.35161 -0.34909 -0.34346 -0.33604 -0.33500 -0.32865 -0.32647 -0.32494 -0.31569 -0.31359 -0.30988 -0.30504 -0.30359 -0.29776 -0.27968 -0.26059 -0.25481 -0.23805 -0.23618 -0.22719 -0.21655 -0.21199 -0.17101 -0.14555 -0.04728 -0.04209 -0.04038 -0.02114 0.01116 0.05520 0.07373 0.07731 0.08461 0.09139 0.09369 0.10024 0.10186 0.10580 0.11142 0.11528 0.11739 0.12487 0.12883 0.13194 0.13614 0.13775 0.13838 0.14608 0.15167 0.15942 0.16207 0.16347 0.16743 0.17308 0.17511 0.17686 0.17813 0.18412 0.18769 0.19087 0.19578 0.19974 0.20388 0.21111 0.21451 0.21974 0.22189 0.22307 0.22878 0.23157 0.23632 0.25104 0.25658 0.26080 0.26450 0.26750 0.27006 0.27496 0.27736 0.28337 0.28707 0.29050 0.29616 0.29943 0.30915 0.31169 0.31859 0.32166 0.32624 0.32977 0.33240 0.33879 0.34123 0.34580 0.35144 0.35676 0.36254 0.36442 0.37051 0.37304 0.37817 0.38417 0.38563 0.38757 0.39487 0.39669 0.40129 0.40478 0.40971 0.42238 0.42394 0.42744 0.43100 0.43602 0.44365 0.44505 0.44972 0.46542 0.47230 0.47517 0.48630 0.49710 0.49872 0.50852 0.50965 0.51474 0.52589 0.55369 0.55639 0.56350 0.56820 0.58475 0.61304 0.61914 0.62925 0.63058 0.63914 0.64894 0.66075 0.66680 0.66890 0.67789 0.68639 0.71491 0.74028 0.74380 0.74847 0.76411 0.79737 0.83133 0.83634 0.83808 0.84640 0.85883 0.86728 0.87898 0.88402 0.88766 0.90167 0.91182 0.91559 0.92438 0.93198 0.93850 0.94376 0.95162 0.96108 0.98031 0.98385 1.00107 1.00383 1.01074 1.01561 1.03559 1.04651 1.05803 1.06711 1.07050 1.08380 1.08555 1.08999 1.10334 1.10891 1.11939 1.13462 1.13484 1.15461 1.16451 1.18466 1.18739 1.20643 1.21752 1.22490 1.23693 1.27061 1.28016 1.29777 1.31616 1.35120 1.37474 1.38444 1.41904 1.49047 1.50699 1.51235 1.60505 1.75142 1.80292 1.82970 22.29559 22.34446 22.49278 22.50750 22.51748 22.54550 22.55585 22.56200 22.57012 22.59622 22.59832 22.63740 22.64420 22.64662 22.66411 22.68829 22.71659 22.74747 22.79993 22.82439 31.52011 31.57961 41.54030 41.57150 41.59842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.2269 -0.0598 3.4732 4.7412 -140.3725 -130.4883 -149.5062 -1.1830 -6.4789 9.5745 -0.2502 9.6340 -9.3838 -1.1830 -6.4789 9.5745 54.7340 -27.1121 -3.2425 39.5457 9.1482 40.7020 -11.6789 -39.7149 17.8947 -11.0238 -11947.1784 -5057.8059 -793.5816 -139.3379 -217.9889 -91.8985 -82.7384 30.9114 -35.2456 -2583.5160 -2165.7847 -988.4754 195.6185 79.7199 -71.3317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1837869 0.1201159 0.0778608 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 16233 LenP2D= 48444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1110.92458703167 -1110.97413417410 -0.049547142425 -1111.21580570860 -0.241671534505 -1110.39462871133 0.821176997270 -1111.31840042912 -0.923771717781 -1111.38888054181 -0.070480112695 -1111.39034295490 -0.001462413091 -1111.39047894841 -0.000135993514 -1111.39050098122 -0.000022032803 -1111.39067646392 -0.000175482698 -1111.39068363734 -0.000007173423 -1111.39067905235 0.000004584986 -1111.39068479594 -0.000005743590 -1111.39068500228 -0.000000206333 -1111.39068500431 -0.000000002030 -1111.39068500458 -0.000000000274 -1111.39068500460 -0.000000000016 -1111.39068500464 -0.000000000044 -1111.39068500 18 1.107564500295e+03 -6.794697791082e+03 2.473803588219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26954800e+00 -2.35119208e-02 1.36644736e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002138560 -0.011304274 0.019506616 -0.006253781 0.016520566 -0.030459852 -0.034375344 -0.005612718 -0.017415681 0.004594189 -0.014216202 0.003548226 0.004101079 0.004147699 -0.004646673 -0.009479566 -0.012426538 -0.004460186 -0.003486878 0.013298027 -0.002000198 0.001276648 -0.013284112 0.018394580 0.018878048 -0.002686863 0.002016824 0.000188440 -0.018401459 -0.004217595 0.008818151 0.020825620 -0.008278949 0.004907009 -0.001253501 -0.009707502 -0.004631245 -0.002438057 0.008195527 -0.005592730 0.013881852 0.009505907 -0.012174993 -0.004054357 -0.007341140 0.006892545 -0.002325824 -0.007446086 -0.001747137 -0.006722751 0.008773910 0.014570371 0.001752158 0.004635756 0.012642818 0.002599523 0.005097248 -0.004927117 -0.008324793 -0.008847612 0.006186671 -0.000285796 -0.008577173 -0.001180762 0.007413503 -0.011181657 0.009513428 -0.009393095 0.000237748 -0.011205346 0.011089916 0.014834340 -0.006914577 -0.001194001 -0.007095705 -0.003649333 0.002760183 0.005760348 0.004229129 -0.002511395 -0.001287715 -0.006910753 0.002647112 0.011860030 0.005862323 -0.001627621 -0.001290748 0.001757080 0.002811048 -0.005217745 -0.004158578 0.005520151 -0.004280847 -0.001637985 0.006580311 -0.003974658 -0.005295513 0.002424720 0.003721474 0.007054485 0.000147092 0.000955959 0.001878417 -0.005221740 -0.003184196 0.004619771 -0.000735248 -0.004641928 -0.000155246 -0.003934872 0.005145305 -0.003393763 0.004436502 0.002214105 -0.005866357 -0.000244442 -0.001603918 0.000829220 0.005774857 -0.001915336 0.002478147 0.001794280 0.014452177 0.001681636 -0.005619512 -0.000929354 -0.005726005 -0.002324675 -0.001929882 0.003869981 0.003784434 -0.001830903 -0.002462875 0.002637128 0.014354944 0.004706459 -0.004826147 0.000639100 0.004809158 0.008963862 0.002412251 0.008845645 -0.002892077 0.003645028 -0.001345216 0.004032421 0.005993324 -0.001233886 -0.005789585 0.001891543 -0.003524424 0.003808690 -0.004029032 0.034375344 0.008170831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.41884590234 -1111.41890357206 -0.000057669718 -1111.41890438498 -0.000000812922 -1111.41891976935 -0.000015384365 -1111.41892504972 -0.000005280367 -1111.41892305033 0.000001999382 -1111.41892550491 -0.000002454574 -1111.41892554606 -0.000000041149 -1111.41892554700 -0.000000000943 -1111.41892554715 -0.000000000154 -1111.41892554722 -0.000000000070 -1111.41892555 11 1.105863527699e+03 -6.726681217218e+03 2.440870452769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809369 -18.773246 -18.762960 -14.006992 -13.997163 -10.026046 -9.959783 -9.952714 -9.946520 -9.943265 -9.935533 -9.927910 -9.927903 -9.915205 -9.914856 -9.914580 -9.914100 -9.913808 -9.913311 -9.911013 -9.895785 -9.894547 -9.892759 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0.179214 0.187150 0.189141 0.190519 0.191471 0.199578 0.204317 0.208380 0.209892 0.215109 0.217822 0.225257 0.228324 0.239165 0.245536 0.248075 0.258555 0.261657 0.268276 0.270795 0.274830 0.276121 0.280217 0.285600 0.286651 0.288367 0.304428 0.305785 0.314068 0.316693 0.320135 0.320784 0.323658 0.328482 0.333629 0.340125 0.344069 0.346669 0.353003 0.357554 0.362392 0.364289 0.369349 0.374208 0.375854 0.378137 0.385990 0.388240 0.389627 0.396607 0.406788 0.407915 0.409998 0.419603 0.421803 0.427868 0.433783 0.438283 0.438499 0.448295 0.453455 0.459362 0.463475 0.477750 0.480017 0.484046 0.495101 0.501924 0.518566 0.539964 0.545198 0.551972 0.553679 0.575401 0.595394 0.607465 0.615464 0.624691 0.635397 0.638151 0.643685 0.657262 0.657925 0.673986 0.684003 0.688404 0.718664 0.723022 0.753335 0.761756 0.772780 0.809831 0.821324 0.828589 0.839021 0.842168 0.854131 0.861700 0.875184 0.877151 0.886408 0.904061 0.909524 0.912334 0.925780 0.928953 0.936533 0.937676 0.943097 0.966396 0.972690 0.992200 0.999772 1.005162 1.017029 1.026301 1.034292 1.045725 1.051538 1.057443 1.076582 1.079171 1.085189 1.087756 1.093330 1.109219 1.114387 1.124113 1.134873 1.152823 1.167880 1.175897 1.189870 1.192765 1.208705 1.224139 1.251827 1.281351 1.288372 1.307997 1.335431 1.367841 1.370454 1.405616 1.473975 1.492697 1.501429 1.590539 1.721206 1.779548 1.822235 22.282402 22.336134 22.464413 22.489434 22.508645 22.540737 22.547360 22.549507 22.561840 22.586924 22.588336 22.624870 22.632536 22.635019 22.643184 22.672217 22.684310 22.732381 22.774369 22.796884 31.510096 31.563868 41.517259 41.559571 41.583506 29.115466 29.116285 29.116709 22.045897 22.050474 15.955947 15.956830 15.958254 15.959670 15.956959 15.956919 15.957794 15.954503 15.957913 15.957782 15.954627 15.955654 15.956210 15.955903 15.954421 15.954726 15.954989 15.954526 15.954923 15.956411 2.487670 2.519873 2.808719 1.818174 1.759030 1.506417 1.562345 1.613956 1.589268 1.570378 1.606930 1.590737 1.695928 1.418645 1.706556 1.648208 1.457734 1.433138 1.505695 1.617721 1.474039 1.504195 1.696075 1.172179 1.220403 1.421080 1.561270 1.103212 1.415847 1.192604 1.166311 1.473476 1.413841 1.223625 1.704777 1.442284 1.278782 1.464515 1.205806 1.326039 1.368033 1.352076 1.281020 1.269219 1.235466 1.462123 1.220437 1.174502 1.436870 1.174366 1.336401 1.335248 1.267905 1.411088 1.473997 1.577057 1.756257 1.455080 2.054226 2.226898 1.784652 1.155956 1.680197 1.561971 1.516732 1.669488 1.747221 1.913235 1.389267 1.743876 1.510003 1.728952 2.033610 1.886939 1.181613 1.376159 1.539668 1.373346 1.223047 1.322600 1.265303 1.326230 1.259444 1.264273 1.514061 1.492264 1.227848 1.354079 1.513733 1.254917 1.427376 1.330247 1.326331 1.280989 1.273836 1.331897 1.690621 1.498373 1.136656 1.147853 1.644913 1.164746 1.384286 1.239015 1.142872 1.436822 1.616853 1.425708 1.571436 1.265558 1.366246 1.485484 1.199310 1.366881 1.496460 1.421112 1.420442 1.239354 1.558208 1.617805 1.610793 1.414739 1.329012 1.435708 1.547001 1.449698 1.449287 1.265964 1.650134 1.729946 1.358349 1.643674 1.742758 1.709340 1.408819 1.555300 1.648556 1.681331 2.078750 1.777513 1.599014 1.982940 1.725621 1.893792 1.989315 2.041533 1.880235 1.641650 1.699451 1.655053 1.755536 1.961008 1.870149 1.679170 1.914370 1.964951 2.330880 1.811733 1.918826 2.038673 2.298770 1.930107 2.431297 2.204362 1.980768 2.166867 2.429894 2.424380 1.807408 2.349358 2.197525 2.046581 2.237355 1.981877 1.946144 2.610560 2.192117 2.988582 2.482516 2.255455 2.568916 2.255980 2.218603 2.035297 2.433845 2.075087 2.255846 2.540090 2.309359 2.390686 2.517350 2.560131 2.446961 2.617238 2.751894 2.673799 2.604186 2.781747 2.938369 2.951867 2.869476 2.806456 2.919922 2.932472 2.788501 2.852754 2.918472 2.810939 2.865830 2.907366 2.888386 2.931905 2.784650 2.912432 2.827838 2.591652 2.831785 2.797662 2.995366 2.623312 2.965046 2.544789 2.701209 2.640819 2.612323 2.732018 2.583276 2.735193 2.651820 2.827473 2.736293 2.646381 2.658567 2.800656 2.740651 2.743135 2.791040 2.587484 2.646202 2.775228 2.703683 2.799509 2.829734 3.239080 3.331015 3.694040 3.037846 3.041135 3.934904 5.078545 5.300222 5.387080 57.409691 57.408019 57.399781 57.398689 57.405013 57.407472 57.396361 57.402739 57.407948 57.398361 57.406365 57.392118 57.392453 57.387534 57.391889 57.394049 57.392836 57.397863 57.381884 57.383438 80.072610 80.070115 105.848216 105.839877 105.841105 1.105863527699D+03 PT9086.300S 2017-05-19T04:44:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13229 0.85933 0.94486 0.88761 1.13033 1.11134 1.21759 0.28539 0.26647 0.39756 1.13250 0.85914 0.97679 0.84542 1.15243 1.18775 1.05290 0.36716 0.36966 0.23836 1.13218 0.85951 0.93468 0.88634 1.13037 1.22782 1.12669 0.30284 0.35417 0.29690 1.15900 0.83123 0.80707 0.72933 0.95238 1.07400 1.12278 0.12359 0.30218 0.33305 1.15937 0.83093 0.83551 0.72055 0.90296 0.90180 1.21979 0.03576 0.04566 0.41216 1.17421 0.81389 0.72521 0.69034 0.84430 0.88322 0.92994 0.05600 0.06918 0.14380 1.17433 0.81382 0.75367 0.38411 0.86568 0.85047 0.89738 -0.07360 -0.01394 -0.11145 1.17454 0.81377 0.80459 0.23182 0.77988 0.86440 0.83198 0.11060 0.09843 0.10237 1.17432 0.81406 0.77074 0.24397 0.86272 0.88834 0.86316 -0.10437 -0.08903 0.03400 1.17426 0.81414 0.73286 0.61797 0.90144 0.85858 0.90472 0.11656 0.09708 0.17385 1.17433 0.81410 0.75043 0.59117 0.91554 0.77950 0.92597 0.09781 0.09007 0.12931 1.17433 0.81397 0.75231 0.54628 0.86385 0.87925 0.89818 0.09673 0.14197 0.21949 1.17435 0.81397 0.75283 0.54095 0.87742 0.86771 0.89117 0.19465 0.11822 0.19620 1.17425 0.81404 0.74503 0.51697 0.93077 0.88149 0.85405 0.11072 0.12705 0.21464 1.17427 0.81412 0.74432 0.53142 0.91019 0.89604 0.85271 0.08514 0.21011 0.22228 1.17437 0.81409 0.75514 0.51350 0.87342 0.86061 0.89284 0.17126 0.07269 0.11706 1.17437 0.81410 0.75534 0.51219 0.86103 0.87001 0.89576 0.06278 0.15191 0.14274 1.17432 0.81404 0.77245 0.25408 0.80511 0.88597 0.89649 0.02343 -0.05591 0.09472 1.17428 0.81403 0.74546 0.54009 0.91444 0.89201 0.84959 0.04884 0.20555 0.23667 1.17432 0.81409 0.75008 0.52632 0.93393 0.86757 0.84218 0.11294 0.12815 0.21018 1.17426 0.81430 0.73649 0.67414 0.81794 0.95512 0.92396 0.09861 0.24468 0.19244 1.17425 0.81430 0.73571 0.68065 0.91314 0.85075 0.93682 0.18894 0.13643 0.20397 1.17438 0.81412 0.75600 0.52192 0.87201 0.87358 0.87899 0.15450 0.16639 0.03290 1.17433 0.81423 0.74767 0.58232 0.92457 0.91020 0.78429 0.07955 0.14444 0.08917 1.17420 0.81430 0.72742 0.67352 0.87035 0.93397 0.92947 0.12325 0.22876 0.21802 0.51355 0.24188 0.49835 0.19702 0.51844 0.28254 0.51725 0.25186 0.51467 0.24766 0.51990 0.25284 0.52069 0.23042 0.52006 0.23312 0.52437 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0.13460 0.14285 0.14826 0.15236 0.15488 0.15979 0.16134 0.16593 0.16670 0.16935 0.16957 0.17550 0.17921 0.18715 0.18914 0.19052 0.19147 0.19958 0.20432 0.20838 0.20989 0.21511 0.21782 0.22526 0.22832 0.23917 0.24554 0.24808 0.25855 0.26166 0.26828 0.27079 0.27483 0.27612 0.28022 0.28560 0.28665 0.28837 0.30443 0.30578 0.31407 0.31669 0.32013 0.32078 0.32366 0.32848 0.33363 0.34013 0.34407 0.34667 0.35300 0.35755 0.36239 0.36429 0.36935 0.37421 0.37585 0.37814 0.38599 0.38824 0.38963 0.39661 0.40679 0.40792 0.41000 0.41960 0.42180 0.42787 0.43378 0.43828 0.43850 0.44829 0.45345 0.45936 0.46347 0.47775 0.48002 0.48405 0.49510 0.50192 0.51857 0.53996 0.54520 0.55197 0.55368 0.57540 0.59539 0.60747 0.61546 0.62469 0.63540 0.63815 0.64369 0.65726 0.65792 0.67399 0.68400 0.68840 0.71866 0.72302 0.75333 0.76176 0.77278 0.80983 0.82132 0.82859 0.83902 0.84217 0.85413 0.86170 0.87518 0.87715 0.88641 0.90406 0.90952 0.91233 0.92578 0.92895 0.93653 0.93768 0.94310 0.96640 0.97269 0.99220 0.99977 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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0.54532 0.89833 0.90055 0.83553 0.01817 0.19744 0.24590 1.17435 0.81411 0.75028 0.54340 0.93432 0.87122 0.81894 0.12295 0.11240 0.20708 1.17431 0.81435 0.73490 0.68294 0.87699 0.92670 0.86781 0.15801 0.21663 0.16017 1.17430 0.81435 0.73416 0.68935 0.88495 0.86990 0.92006 0.17298 0.15840 0.19475 1.17443 0.81416 0.75613 0.53630 0.82292 0.86755 0.90953 0.20497 0.17892 -0.02689 1.17442 0.81422 0.74693 0.60493 0.93033 0.75849 0.89231 0.09829 0.07205 0.14514 1.17422 0.81433 0.72526 0.68948 0.86587 0.91932 0.93225 0.13181 0.20514 0.23034 0.51171 0.23777 0.49630 0.18957 0.50994 0.29673 0.51432 0.26088 0.51128 0.24571 0.51358 0.25316 0.51140 0.20899 0.51570 0.24777 0.51755 0.23918 0.51555 0.26548 0.51563 0.25506 0.51576 0.25496 0.51723 0.24492 0.51246 0.24321 0.51295 0.26290 0.50917 0.30119 0.51373 0.25736 0.51511 0.25879 0.51288 0.26052 0.50819 0.30211 0.51561 0.25299 0.51484 0.28328 0.51485 0.28375 0.50813 0.28864 0.50861 0.26072 0.50859 0.26038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269132 -0.228354 -0.271857 -0.432052 -0.091997 -0.344834 0.435245 0.255434 0.469471 -0.361629 -0.268764 -0.396241 -0.438029 -0.359282 -0.420027 -0.228745 -0.226866 0.326367 -0.373408 -0.349071 -0.612802 -0.613194 -0.238015 -0.237107 -0.688011 0.250516 0.314124 0.193324 0.224794 0.243013 0.233261 0.279614 0.236527 0.243270 0.218971 0.229314 0.229278 0.237849 0.244324 0.224148 0.189636 0.228912 0.226097 0.226601 0.189696 0.231409 0.201883 0.201406 0.203235 0.230672 0.231026 0.00000 8.57367059e-01 4.97884060e-01 9.90126279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1792 1.2655 2.5166 3.5615 -147.6166 -123.2650 -148.4436 -8.4340 2.0259 9.1974 -7.8415 16.5100 -8.6685 -8.4340 2.0259 9.1974 -21.6257 26.9821 -10.0911 30.4011 25.1793 23.9325 -8.6196 -16.4720 -5.6151 -11.3461 -10414.7380 -6717.4744 -892.6927 254.0079 101.6861 335.6575 -340.2815 129.2132 -381.1250 -2448.7396 -1813.5473 -1246.6090 53.3436 61.4503 99.7921 0 -1111.4189255 7.97E-9 3.955E-5 -5.8299836,12.2748163,-6.4448328,-6.2704479,1.5062179,6.8380099 C01 [X(C20H26N2O3)] 0.8573671 0.4978841 0.9901263 @ 0.000011685 0.000063262 -0.000037326 0.000003750 0.000032766 -0.000104372 0.000020748 0.000062910 0.000057046 -0.000147778 0.000098341 -0.000125447 0.000003918 -0.000006649 -0.000018406 0.000100896 0.000018054 0.000039022 0.000010648 0.000054551 -0.000060919 -0.000023819 -0.000066677 0.000130420 0.000127720 -0.000097146 0.000029877 0.000005061 -0.000006079 0.000046938 -0.000040254 -0.000094206 0.000026882 0.000008875 -0.000017830 -0.000009315 -0.000006830 -0.000064007 0.000035928 -0.000068423 0.000071205 0.000029593 -0.000049015 0.000011986 -0.000010938 0.000015061 -0.000018733 0.000030298 -0.000012911 0.000024336 0.000008865 -0.000044166 0.000046447 0.000020602 0.000059948 -0.000032025 -0.000018370 0.000022510 -0.000019314 -0.000016006 0.000061297 0.000007822 0.000036064 -0.000010507 0.000037432 -0.000038690 0.000003187 0.000004996 -0.000031798 -0.000040433 -0.000142842 -0.000083174 -0.000028408 -0.000007767 -0.000010289 -0.000001980 -0.000002699 0.000004790 0.000025461 -0.000028482 0.000055060 -0.000011515 0.000007259 -0.000012575 -0.000003308 0.000003027 -0.000014640 0.000011907 0.000019949 -0.000016368 -0.000005687 -0.000001849 -0.000012747 -0.000020113 0.000011049 0.000005782 0.000000700 0.000013072 0.000002587 0.000011101 -0.000014863 -0.000002207 -0.000001084 -0.000006373 0.000001917 -0.000002151 0.000000530 -0.000006371 0.000002574 0.000000623 0.000004027 -0.000022018 0.000012021 0.000009326 -0.000007173 -0.000004117 0.000005046 -0.000019331 0.000003998 -0.000014085 -0.000006309 0.000001572 -0.000000478 -0.000010002 -0.000010311 -0.000007370 -0.000007342 -0.000016907 0.000015166 0.000009155 -0.000007873 0.000005177 -0.000005792 0.000006858 0.000004019 -0.000003579 -0.000006685 -0.000003282 0.000030191 0.000034285 0.000011410 0.000025293 0.000017003 0.000026714 0.000010575 0.000004728 0.000005280 0.000004635 -0.000000860 0.000007995 0.000013033 0.000004212 -0.000000656 316.2255999999998 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000055174 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26891.inp" -scrdir="/scratch/" chk=000055174-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000056 0.097047 0.024251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.679648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.5282651944 302 704 302 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H26N2O3 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 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 0 316.2255999999998 AuxInfo=1/0/N:25,21,22,24,23,16,17,12,13,14,15,19,20,10,11,7,9,18,6,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,23.1/rA:51OO1ONNCC3C3C3CCC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s1s2s6;s4;s5;s1s10;s7;s7;s9;s9;s12;s13;s3;s14s18;s15s18;s5;s5;s16s17;s3;s24;s6;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1837869 0.1201159 0.0778608 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 16233 LenP2D= 48444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1110.98536807722 -1110.98660248156 -0.001234404334 -1111.22451401440 -0.237911532840 -1110.54064784771 0.683866166689 -1111.36206766536 -0.821419817648 -1111.41609695285 -0.054029287492 -1111.41883540813 -0.002738455278 -1111.41891709704 -0.000081688912 -1111.41893351421 -0.000016417173 -1111.41885977914 0.000073735075 -1111.41886429093 -0.000004511787 -1111.41886014750 0.000004143426 -1111.41886613350 -0.000005985998 -1111.41886632890 -0.000000195405 -1111.41886633225 -0.000000003344 -1111.41886633235 -0.000000000104 -1111.41886633242 -0.000000000073 -1111.41886633246 -0.000000000040 -1111.41886633 18 1.105863936541e+03 -6.726682269070e+03 2.440871201003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.98D+02 1.28D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.43D+02 2.95D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 5.77D-01 6.17D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.75D-04 1.13D-03. 92 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.93D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.43D-12 9.16D-08. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.77D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 715 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.278 -43.735 247.306 6.011 15.196 187.504 488.602 -74.219 395.112 13.924 51.560 381.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6871.800S 2017-05-19T05:13:23.000+02:00 -18.80937 -18.77325 -18.76294 -14.00699 -13.99714 -10.02604 -9.95978 -9.95271 -9.94652 -9.94327 -9.93553 -9.92790 -9.92790 -9.91520 -9.91484 -9.91457 -9.91409 -9.91380 -9.91331 -9.91101 -9.89578 -9.89454 -9.89275 -9.89257 -9.88670 -1.00949 -0.94818 -0.93331 -0.85610 -0.84200 -0.78584 -0.75823 -0.71721 -0.69685 -0.68959 -0.68185 -0.66869 -0.65153 -0.64105 -0.62966 -0.59538 -0.57293 -0.55555 -0.54721 -0.53866 -0.52526 -0.52453 -0.50662 -0.48249 -0.47312 -0.46076 -0.45569 -0.44447 -0.43627 -0.41937 -0.41931 -0.41764 -0.41030 -0.40501 -0.39997 -0.39692 -0.38938 -0.38705 -0.38033 -0.36940 -0.36311 -0.35988 -0.35358 -0.35076 -0.34395 -0.34050 -0.33829 -0.33296 -0.32879 -0.32816 -0.32453 -0.31612 -0.31561 -0.30864 -0.30505 -0.30277 -0.30170 -0.28026 -0.26698 -0.25897 -0.24016 -0.23363 -0.22697 -0.21932 -0.21275 -0.16739 -0.15041 -0.06060 -0.04653 -0.03580 -0.02534 0.00084 0.03728 0.06531 0.07459 0.07957 0.08254 0.09123 0.09218 0.09509 0.10140 0.10208 0.11105 0.11370 0.11734 0.12035 0.12585 0.12920 0.13062 0.13461 0.14285 0.14827 0.15237 0.15489 0.15979 0.16135 0.16594 0.16671 0.16936 0.16957 0.17550 0.17922 0.18716 0.18915 0.19053 0.19148 0.19959 0.20434 0.20838 0.20990 0.21512 0.21784 0.22529 0.22833 0.23918 0.24552 0.24807 0.25855 0.26167 0.26829 0.27082 0.27484 0.27613 0.28026 0.28563 0.28669 0.28837 0.30445 0.30578 0.31408 0.31676 0.32015 0.32080 0.32366 0.32849 0.33365 0.34014 0.34408 0.34667 0.35301 0.35758 0.36242 0.36431 0.36934 0.37422 0.37586 0.37815 0.38601 0.38825 0.38965 0.39664 0.40679 0.40794 0.41002 0.41963 0.42184 0.42789 0.43379 0.43827 0.43851 0.44830 0.45344 0.45938 0.46351 0.47774 0.48002 0.48405 0.49510 0.50192 0.51859 0.53999 0.54519 0.55198 0.55371 0.57541 0.59538 0.60746 0.61547 0.62469 0.63541 0.63813 0.64366 0.65725 0.65792 0.67401 0.68401 0.68842 0.71868 0.72302 0.75335 0.76178 0.77276 0.80985 0.82133 0.82859 0.83902 0.84220 0.85414 0.86171 0.87519 0.87716 0.88642 0.90408 0.90953 0.91234 0.92581 0.92895 0.93651 0.93768 0.94310 0.96638 0.97269 0.99221 0.99978 1.00514 1.01704 1.02631 1.03430 1.04572 1.05155 1.05746 1.07658 1.07917 1.08519 1.08776 1.09334 1.10922 1.11440 1.12413 1.13490 1.15285 1.16789 1.17590 1.18987 1.19278 1.20873 1.22416 1.25184 1.28135 1.28837 1.30800 1.33543 1.36787 1.37045 1.40564 1.47402 1.49271 1.50144 1.59055 1.72126 1.77954 1.82223 22.28241 22.33614 22.46442 22.48945 22.50864 22.54074 22.54737 22.54951 22.56184 22.58693 22.58835 22.62488 22.63254 22.63502 22.64319 22.67222 22.68432 22.73239 22.77438 22.79689 31.51011 31.56387 41.51727 41.55958 41.58351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269107 -0.228343 -0.271822 -0.432106 -0.092005 -0.344693 0.435466 0.255312 0.469431 -0.361493 -0.268782 -0.396431 -0.438083 -0.359129 -0.420089 -0.228741 -0.226868 0.326161 -0.373181 -0.349086 -0.612957 -0.613002 -0.238048 -0.237133 -0.688017 0.250496 0.314099 0.193283 0.224745 0.243032 0.233255 0.279646 0.236531 0.243267 0.218962 0.229316 0.229272 0.237814 0.244331 0.224176 0.189660 0.228941 0.226061 0.226541 0.189645 0.231421 0.201906 0.201408 0.203238 0.230672 0.231030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.269107 -0.228343 -0.271822 -0.118007 -0.092005 -0.094197 0.435466 0.255312 0.469431 0.056534 0.207504 -0.116785 -0.201552 -0.115862 -0.201126 0.000574 0.002403 0.326161 -0.135367 -0.104755 0.029819 0.029245 -0.006627 0.166181 -0.023078 0.00000 6.51621139e-01 8.12314081e-01 9.37149935e-01 3.15278422e+02 -4.37349204e+01 2.47306445e+02 6.01093855e+00 1.51955890e+01 1.87504133e+02 -9.4075 -1.4680 0.0004 0.0005 0.0008 3.9543 5.5643 15.1871 19.5906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.1408 14.9422 19.5633 30.5824 36.7087 41.7733 49.9595 61.3248 67.9150 89.4493 91.7905 112.9489 125.8818 143.4485 160.2047 190.2394 196.4170 203.7289 215.7257 230.3840 243.5035 250.7683 265.2291 293.2891 323.3195 334.0836 341.0987 355.4850 371.7581 402.7003 404.4681 413.6558 427.2505 457.7340 494.4720 514.9057 529.6133 549.6931 600.9137 613.5416 636.2774 690.3031 705.3715 713.0394 720.8199 745.3241 775.2983 791.7904 795.8421 815.5445 818.6970 825.9256 831.6934 857.6723 868.1658 886.3492 904.1125 910.8454 923.5454 938.7480 941.4411 981.7459 990.8174 995.0571 1000.7090 1027.3852 1034.6877 1035.1059 1041.9770 1062.8451 1081.3041 1088.4658 1095.3950 1098.6570 1112.3708 1119.1139 1137.4290 1138.3554 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