Gaussian 09 GINC-KIMIK2152 CBGUSER 000009169 EM64L-G09RevD.01 16-Apr-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 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,12,11,8,7,15,16,9,10,17,18,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s2;s3;s4;s6s7;s5s8;s9;s10;s5;s6;s13s15;s14s16;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s11;s12;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5666.inp" -scrdir="/scratch/" chk=000009169.chk nprocshared=12 mem=21GB #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 000009169 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 12 12 12 12 12 12 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 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 7 4 8 5 9 6 10 12 15 11 16 11 27 12 28 13 29 14 30 31 32 17 19 18 20 17 33 18 34 21 22 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.4256 1.4463 1.4095 1.4463 1.4093 1.4125 1.4215 1.4123 1.4214 1.391 1.4065 1.391 1.4067 1.393 1.0867 1.393 1.0867 1.4089 1.0884 1.409 1.0885 1.0887 1.0887 1.4054 1.4059 1.4053 1.4059 1.4003 1.0908 1.4004 1.0908 1.4056 1.4056 1.3951 1.0881 1.395 1.0881 1.3946 1.0881 1.3946 1.088 1.3909 1.086 1.3909 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 12 4 4 11 1 1 11 2 2 12 3 3 13 4 4 14 6 6 7 5 5 8 9 9 17 10 10 18 5 5 17 6 6 18 13 13 15 14 14 16 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 7 7 4 8 8 5 9 9 6 10 10 12 15 15 11 16 16 11 27 27 12 28 28 13 29 29 14 30 30 7 31 31 8 32 32 17 19 19 18 20 20 17 33 33 18 34 34 15 21 21 16 22 22 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 120.7498 116.9686 122.2816 120.746 116.9662 122.2878 119.2545 124.6758 116.0697 119.2564 124.6694 116.0742 119.5876 121.1165 119.2959 119.5953 121.1173 119.2874 122.5227 121.4865 115.9908 122.5331 121.484 115.9829 123.2371 119.914 116.8489 123.2407 119.9176 116.8417 120.911 120.7898 118.2992 120.9089 120.7943 118.2968 119.1144 121.7376 119.148 119.1051 121.7408 119.1542 121.6862 119.3561 118.9577 121.6804 119.3588 118.9608 118.7762 119.5069 121.717 118.7823 119.5038 121.7139 120.8196 120.4719 118.7085 120.8114 120.475 118.7136 120.6783 120.5197 118.802 120.6841 120.5209 118.795 119.9355 119.9979 120.0666 119.9447 119.9888 120.0665 119.9117 120.0121 120.0762 119.9019 120.0179 120.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 4 4 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 15 15 3 3 12 12 4 4 16 16 4 4 11 11 1 1 27 27 2 2 28 28 3 3 29 29 4 4 30 30 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 5 5 33 33 6 6 34 34 13 13 15 15 14 14 16 16 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 8 4 8 5 9 5 9 11 27 11 27 6 10 6 10 12 28 12 28 12 15 12 15 13 29 13 29 11 16 11 16 14 30 14 30 8 32 8 32 17 33 17 33 7 31 7 31 18 34 18 34 6 31 6 31 5 32 5 32 17 19 17 19 18 20 18 20 15 21 15 21 23 35 23 35 16 22 16 22 24 36 24 36 13 21 13 21 14 22 14 22 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 -179.9862 -0.0042 -0.0002 179.9818 0.0141 -179.9801 -179.9711 0.0347 0.0001 179.9959 179.9858 -0.0184 0.0047 -179.9894 -179.9763 0.0297 -0.0107 -179.9914 179.9709 -0.0097 -0.0094 179.9953 179.9853 -0.0099 179.9949 0.0044 0.0005 -179.9899 -0.009 179.9957 179.9855 -0.0097 -179.986 -0.001 0.0198 -179.9952 -0.0052 -179.9984 179.9902 -0.003 0.0103 -179.9956 -179.985 0.0091 0.0091 -179.9996 -179.9956 -0.0043 -0.009 179.9995 179.9957 0.0042 -0.0046 -179.9961 179.9994 0.0078 0.0158 -179.9908 179.9975 -0.0091 0.0088 -179.9906 179.9995 0.0001 -0.011 179.9897 -179.9964 0.0043 -0.0086 -179.9998 179.9908 -0.0004 179.9949 0.0 -0.0045 -179.9994 -0.0084 -179.9952 179.9909 0.0041 -179.9954 -0.0045 0.0053 179.9962 -0.0007 179.9904 -179.9947 -0.0036 0.0183 -179.9952 -179.9901 -0.0036 0.0004 179.9948 -179.9906 0.0038 0.0052 179.9838 -179.9812 -0.0025 0.0095 -179.9946 -179.9955 0.0004 -0.0241 179.9962 179.9849 0.0052 0.0046 -179.9989 -179.9899 0.0066 -0.0239 179.9977 179.9971 0.0187 -0.0095 179.994 179.9947 -0.0019 0.0332 -179.9885 -179.9871 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14291 LenP2D= 45278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01595 0.01725 0.01756 0.01766 0.01814 0.01863 0.01880 0.01885 0.01920 0.01932 0.01963 0.02004 0.02004 0.02019 0.02020 0.02032 0.02032 0.02040 0.02041 0.02049 0.02050 0.02067 0.02073 0.02084 0.02084 0.02086 0.02086 0.02089 0.02089 0.02125 0.02132 0.02171 0.02171 0.02175 0.02175 0.02189 0.02189 0.02194 0.02195 0.11811 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16099 0.22000 0.22001 0.22394 0.22413 0.22530 0.22622 0.23254 0.23381 0.23879 0.24035 0.24519 0.24608 0.24647 0.24652 0.24972 0.25000 0.25000 0.25613 0.34645 0.34724 0.34868 0.34966 0.34988 0.34996 0.35032 0.35037 0.35045 0.35049 0.35154 0.35192 0.35272 0.35280 0.35284 0.35330 0.35914 0.36928 0.38103 0.38306 0.38375 0.40019 0.40069 0.40753 0.41391 0.41495 0.41505 0.42558 0.42855 0.43419 0.43684 0.44367 0.44408 0.44505 0.44728 0.45070 0.45085 0.45258 0.45691 0.45761 0.45771 0.45915 0.46143 0.46645 0.46758 0.46813 0.48886 RFO step: Lambda=-4.42049893D-06. 1 2 0.00094086 0.00000053 0.00000033 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 D117 D118 D119 D120 D121 D122 D123 D124 2.70013 2.77307 2.73333 2.77308 2.73333 2.75715 2.67247 2.75715 2.67247 2.72625 2.67021 2.72626 2.67021 2.61078 2.06614 2.61079 2.06614 2.68428 2.06880 2.68428 2.06879 2.07186 2.07186 2.75341 2.72093 2.75341 2.72093 2.67824 2.07389 2.67824 2.07389 2.72038 2.72038 2.63205 2.07258 2.63205 2.07258 2.63183 2.07251 2.63183 2.07251 2.71730 2.07036 2.71730 2.07035 2.07052 2.07052 2.09647 2.07498 2.11173 2.09647 2.07497 2.11174 2.07833 2.14793 2.05693 2.07833 2.14793 2.05693 2.07324 2.09701 2.11293 2.07324 2.09701 2.11293 2.12691 2.08647 2.06981 2.12691 2.08648 2.06980 2.13523 2.10132 2.04664 2.13522 2.10132 2.04664 2.11644 2.06842 2.09833 2.11644 2.06842 2.09832 2.08402 2.12778 2.07138 2.08403 2.12778 2.07138 2.12588 2.07553 2.08177 2.12588 2.07553 2.08177 2.06730 2.07630 2.13958 2.06730 2.07631 2.13958 2.10996 2.07340 2.09982 2.10997 2.07340 2.09982 2.10788 2.07356 2.10175 2.10788 2.07356 2.10175 2.10061 2.09747 2.08510 2.10060 2.09748 2.08510 2.10023 2.09776 2.08520 2.10023 2.09776 2.08519 3.14159 -0.00003 -0.00003 3.14153 0.00002 -3.14157 -3.14154 0.00005 0.00002 -3.14155 3.14158 0.00002 0.00002 -3.14156 -3.14154 0.00005 0.00002 -3.14155 3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00001 3.14159 0.00002 0.00000 -3.14158 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 -0.00001 3.14157 3.14159 -0.00003 0.00001 3.14159 -3.14159 0.00000 -0.00002 3.14157 3.14157 -0.00003 -0.00001 -3.14158 3.14158 0.00001 0.00001 -3.14157 3.14157 -0.00001 0.00000 -3.14157 3.14157 0.00000 0.00001 -3.14159 3.14158 -0.00002 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 -0.00001 3.14158 3.14159 0.00000 -3.14158 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2.67802 2.07383 2.72033 2.72033 2.63173 2.07247 2.63173 2.07247 2.63152 2.07239 2.63152 2.07239 2.71748 2.07015 2.71748 2.07015 2.07031 2.07031 2.09698 2.07479 2.11142 2.09698 2.07479 2.11141 2.07783 2.14922 2.05613 2.07784 2.14922 2.05613 2.07371 2.09752 2.11195 2.07371 2.09752 2.11195 2.12666 2.08618 2.07034 2.12666 2.08618 2.07034 2.13552 2.10162 2.04605 2.13552 2.10161 2.04606 2.11639 2.06744 2.09936 2.11639 2.06744 2.09935 2.08412 2.12761 2.07146 2.08412 2.12761 2.07146 2.12581 2.07592 2.08145 2.12581 2.07592 2.08145 2.06727 2.07658 2.13933 2.06727 2.07658 2.13933 2.10990 2.07287 2.10042 2.10990 2.07287 2.10042 2.10778 2.07306 2.10234 2.10778 2.07306 2.10235 2.10055 2.09849 2.08415 2.10055 2.09849 2.08415 2.10010 2.09879 2.08430 2.10010 2.09879 2.08430 3.14157 -0.00002 -0.00002 3.14158 0.00001 -3.14157 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14157 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 3.14158 0.00000 0.00000 -3.14158 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000624 0.000101 0.005095 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.080744e-06 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 7 4 8 5 9 6 10 12 15 11 16 11 27 12 28 13 29 14 30 31 32 17 19 18 20 17 33 18 34 21 22 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.4288 1.4674 1.4464 1.4675 1.4464 1.459 1.4142 1.459 1.4142 1.4427 1.413 1.4427 1.413 1.3816 1.0934 1.3816 1.0934 1.4205 1.0948 1.4205 1.0948 1.0964 1.0964 1.457 1.4399 1.457 1.4399 1.4173 1.0975 1.4173 1.0975 1.4396 1.4396 1.3928 1.0968 1.3928 1.0968 1.3927 1.0967 1.3927 1.0967 1.4379 1.0956 1.4379 1.0956 1.0957 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 12 4 4 11 1 1 11 2 2 12 3 3 13 4 4 14 6 6 7 5 5 8 9 9 17 10 10 18 5 5 17 6 6 18 13 13 15 14 14 16 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 7 7 4 8 8 5 9 9 6 10 10 12 15 15 11 16 16 11 27 27 12 28 28 13 29 29 14 30 30 7 31 31 8 32 32 17 19 19 18 20 20 17 33 33 18 34 34 15 21 21 16 22 22 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 120.1192 118.8874 120.9935 120.1189 118.8872 120.9939 119.0795 123.0673 117.8532 119.0794 123.0673 117.8532 118.7881 120.15 121.062 118.7882 120.1501 121.0618 121.8629 119.5459 118.5912 121.8629 119.5464 118.5907 122.3394 120.3968 117.2638 122.3392 120.3969 117.2638 121.2632 118.5115 120.2253 121.2632 118.5118 120.225 119.4057 121.9129 118.6814 119.4058 121.9128 118.6813 121.8042 118.919 119.2768 121.8041 118.9192 119.2767 118.4475 118.9635 122.589 118.4475 118.9636 122.5889 120.892 118.7972 120.3108 120.8921 118.7972 120.3107 120.7728 118.806 120.4212 120.7726 118.806 120.4214 120.3559 120.1765 119.4676 120.3557 120.1767 119.4676 120.3344 120.1927 119.4729 120.3346 120.1927 119.4727 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 D117 D118 D119 D120 D121 D122 D123 3 3 7 7 2 2 7 7 2 2 3 3 1 1 8 8 1 1 4 4 1 1 9 9 1 1 5 5 2 2 10 10 2 2 6 6 3 3 15 15 3 3 12 12 4 4 16 16 4 4 11 11 1 1 27 27 2 2 28 28 3 3 29 29 4 4 30 30 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 5 5 33 33 6 6 34 34 13 13 15 15 14 14 16 16 13 13 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 8 4 8 5 9 5 9 11 27 11 27 6 10 6 10 12 28 12 28 12 15 12 15 13 29 13 29 11 16 11 16 14 30 14 30 8 32 8 32 17 33 17 33 7 31 7 31 18 34 18 34 6 31 6 31 5 32 5 32 17 19 17 19 18 20 18 20 15 21 15 21 23 35 23 35 16 22 16 22 24 36 24 36 13 21 13 21 14 22 14 22 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 179.9997 -0.0017 -0.0019 179.9967 0.0014 -179.9986 -179.9969 0.003 0.001 -179.9975 -180.0006 0.0009 0.0014 -179.9984 -179.9971 0.0031 0.001 -179.9978 -180.0005 0.0008 -0.0004 -180.0004 179.9997 -0.0003 -180.0001 0.001 -0.0002 -179.999 0.0 -179.9998 179.9998 -0.0001 180.0005 -0.0003 0.0007 -180.0 -0.0004 179.9985 179.9996 -0.0015 0.0004 180.0 180.0004 0.0 -0.0009 179.9985 179.9989 -0.0017 -0.0009 180.0006 -180.0007 0.0007 0.0004 -179.999 -180.0011 -0.0005 0.0001 -179.9988 -180.0011 0.0 0.0006 180.0002 179.9995 -0.0009 -0.0005 -180.0008 180.0003 -0.0001 -0.0006 -180.0006 179.9998 -0.0002 -179.9996 0.0003 -0.0001 -180.0001 -0.0004 -180.0005 179.9999 -0.0001 180.0004 0.0008 0.0001 -179.9996 0.0001 -179.9998 -179.9995 0.0006 0.0011 180.0011 -180.0003 -0.0003 0.0001 -179.9996 -179.9999 0.0003 0.0007 -179.9993 180.0007 0.0007 0.0004 180.0 180.0005 0.0 -0.0006 180.0005 -180.0009 0.0001 0.0002 179.9999 180.0 -0.0004 -0.0012 -180.0003 -180.0013 -0.0004 -0.0005 -180.0001 -180.0001 0.0003 0.0012 180.0003 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2781999999998 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8.567693 6.815947 8.345373 0.000000 3.465532 2.201645 3.957248 2.758347 3.442563 4.207362 4.673628 1.093353 5.369943 2.645244 4.959462 2.133049 6.204553 4.000024 4.617888 5.159138 5.890879 5.113721 7.628097 4.646934 7.123491 6.434341 8.567688 6.037059 8.345371 6.815980 5.627849 0.000000 2.783492 4.201124 2.182943 5.200302 3.466041 5.106831 2.660643 4.949672 1.094761 6.570783 3.980155 4.673811 2.154278 7.641709 3.923899 6.409721 3.461828 7.576823 2.694642 9.003371 4.647559 8.892966 4.081868 10.086108 4.889725 10.036590 1.957244 6.031745 0.000000 4.201132 2.783502 5.200313 2.182945 5.106852 3.466040 4.949679 2.660667 6.570791 1.094759 4.673816 3.980184 7.641725 2.154276 6.409748 3.923898 7.576845 3.461826 9.003385 2.694639 8.892991 4.647558 10.086123 4.081866 10.036614 4.889721 6.031752 1.957282 6.982339 0.000000 3.465263 3.963423 4.688190 3.485497 5.968188 2.189380 2.153091 5.409436 5.010073 4.646745 1.096379 6.229258 6.409602 4.926765 7.174718 2.706371 7.398052 4.120773 7.101608 6.340998 8.778090 5.094038 8.492761 6.970189 9.251121 6.432628 2.456751 6.041255 4.413987 5.620416 0.000000 3.963419 3.465263 3.485496 4.688200 2.189379 5.968193 5.409434 2.153091 4.646744 5.010092 6.229258 1.096380 4.926769 6.409623 2.706377 7.174726 4.120779 7.398067 6.341004 7.101634 5.094046 8.778108 6.970194 8.492788 6.432636 9.251142 6.041242 2.456741 5.620415 4.414015 7.306975 0.000000 4.689102 4.929075 3.478819 6.371221 2.168131 7.367403 5.985320 4.079267 3.927008 7.059647 7.160368 2.702132 3.467328 8.479427 1.097457 8.727166 2.175845 9.249033 4.663403 9.352057 2.741259 10.679731 4.921579 10.726409 4.126740 11.335746 6.204278 4.754554 5.021355 6.665238 8.119096 2.457407 0.000000 4.929074 4.689106 6.371211 3.478819 7.367401 2.168131 4.079265 5.985327 7.059628 3.927010 2.702132 7.160374 8.479409 3.467326 8.727163 1.097457 9.249021 2.175843 9.352032 4.663399 10.679718 2.741255 10.726384 4.921577 11.335729 4.126735 4.754558 6.204301 6.665208 5.021354 2.457402 8.119103 9.514480 0.000000 5.145453 6.510733 4.141113 7.624149 4.933161 7.564730 5.109317 6.995799 2.730058 8.965969 6.386756 6.353229 2.190318 10.085000 4.655528 8.847349 3.482854 10.036447 1.096764 11.427467 3.941962 11.340794 2.164429 12.536928 3.454104 12.497190 4.276528 8.086537 2.461945 9.282243 6.671141 7.073631 5.617937 9.030271 0.000000 6.510738 5.145460 7.624156 4.141111 7.564748 4.933158 6.995801 5.109337 8.965970 2.730054 6.353230 6.386783 10.085010 2.190317 8.847375 4.655526 10.036467 3.482852 11.427474 1.096764 11.340818 3.941962 12.536938 2.164430 12.497211 3.454102 8.086540 4.276563 9.282235 2.461942 7.073627 6.671171 9.030302 5.617934 11.648571 0.000000 6.413753 7.040504 4.973507 8.507665 4.149758 9.283339 7.438331 6.446484 4.670003 9.374038 8.766909 5.112251 3.485252 10.779496 2.741296 10.689927 2.190122 11.397531 3.941924 11.751214 1.096726 12.837046 3.454525 13.105935 2.165467 13.611073 7.303765 7.223245 5.607335 9.089485 9.571821 4.975966 2.518610 11.340341 5.038687 11.495248 0.000000 7.040501 6.413757 8.507655 4.973505 9.283340 4.149754 6.446477 7.438343 9.374018 4.670004 5.112247 8.766920 10.779479 3.485253 10.689929 2.741295 11.397523 2.190122 11.751189 3.941924 12.837038 1.096726 13.105910 3.454529 13.611059 2.165470 7.223244 7.303795 9.089453 5.607334 4.975954 9.571835 11.340348 2.518604 11.495215 5.038688 13.392843 0.000000 7.192328 8.428224 5.922627 9.700422 6.207364 9.845255 7.434062 8.583719 4.659406 10.955866 8.766396 7.629131 3.458545 12.183696 5.367771 11.181939 3.950934 12.294303 2.162021 13.454177 3.439717 13.646254 1.095585 14.647809 2.194974 14.737433 6.701426 9.626566 4.786253 11.100104 9.131882 8.065251 5.999482 11.446064 2.497056 13.540799 4.349787 13.874685 0.000000 8.428228 7.192336 9.700427 5.922627 9.845272 6.207362 8.583720 7.434083 10.955864 4.659406 7.629132 8.766424 12.183701 3.458546 11.181963 5.367770 12.294320 3.950933 13.454177 2.162023 13.646274 3.439716 14.647813 1.095584 14.737449 2.194972 9.626570 6.701463 11.100090 4.786252 8.065245 9.131913 11.446094 5.999479 13.540791 2.497058 13.874715 4.349788 15.604091 0.000000 7.685414 8.639363 6.235219 10.061681 5.915265 10.555081 8.359022 8.367312 5.374658 11.126268 9.740564 7.149435 3.954316 12.478266 4.663850 11.959805 3.457344 12.874249 3.440126 13.593915 2.162160 14.293942 2.195100 14.895637 1.095670 15.223311 7.901074 9.278605 5.965758 11.021342 10.341015 7.241728 4.838438 12.431227 4.349054 13.476426 2.499057 14.701090 2.515967 15.751110 0.000000 8.639363 7.685420 10.061677 6.235217 10.555089 5.915262 8.367309 8.359038 11.126255 5.374657 7.149434 9.740582 12.478258 3.954315 11.959817 4.663849 12.874252 3.457343 13.593900 3.440125 14.293946 2.162160 14.895624 2.195099 15.223310 1.095670 9.278607 7.901107 11.021317 5.965754 7.241719 10.341036 12.431245 4.838434 13.476403 4.349052 14.701104 2.499060 15.751092 2.515963 16.290084 0.000000 0.8374301 0.0831123 0.0756084 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= 271 271 271 271 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14239 LenP2D= 45012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.43D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.731374709521 -998.843767801672 -0.112393092151 -999.020233115950 -0.176465314278 -999.007819484230 0.012413631720 -999.038310243028 -0.030490758797 -999.039897693965 -0.001587450937 -999.040027639138 -0.000129945173 -999.040051459268 -0.000023820131 -999.039889318948 0.000162140320 -999.039888591122 0.000000727827 -999.039889884162 -0.000001293041 -999.039889959524 -0.000000075361 -999.039889978086 -0.000000018563 -999.039889979714 -0.000000001627 -999.039889979772 -0.000000000059 -999.039889979826 -0.000000000054 -999.039889980 16 9.954378243857e+02 -6.206041585217e+03 2.268189980515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856445. IVT= 279682 IEndB= 279682 NGot= 2818572288 MDV= 1903292576 LenX= 1903292576 LenY= 1903206871 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. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18234346e-04 -6.85111382e-05 -4.78334919e-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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 6 6 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 0.005817115 0.006602449 -0.000012255 -0.005812603 -0.006752612 -0.000012311 -0.013616150 -0.028464387 0.000017186 0.013547934 0.028606095 0.000029622 -0.028969254 0.013125480 -0.000010705 0.029125143 -0.013318414 0.000007311 0.012586240 -0.029000307 0.000014898 -0.012633363 0.029160884 -0.000018543 0.018004212 -0.005928999 0.000004808 -0.017841990 0.006021738 -0.000021693 -0.041153457 -0.019402789 -0.000013360 0.041174047 0.019338559 0.000018757 0.020051805 -0.020057315 -0.000004806 -0.020196349 0.020196878 0.000018955 0.001807274 0.005609593 -0.000001325 -0.001865919 -0.005528283 -0.000021750 0.002782751 0.027169428 -0.000002429 -0.002767454 -0.027281081 0.000001948 -0.021021255 -0.016115741 0.000015981 0.020920098 0.016056919 -0.000020883 -0.027180316 0.004256543 -0.000002289 0.027201354 -0.004227528 0.000030263 0.010638083 -0.030198212 -0.000000658 -0.010521837 0.030238593 0.000047907 -0.003564553 0.031878371 -0.000006624 0.003512151 -0.031846879 -0.000056172 -0.006662595 -0.001450184 -0.000005127 0.006664169 0.001453709 0.000006410 0.001815766 -0.004892229 -0.000000738 -0.001809109 0.004826415 0.000006419 0.003419488 -0.003897801 0.000001225 -0.003430085 0.003926752 -0.000003034 0.000341499 0.004139052 -0.000000131 -0.000342672 -0.004135013 -0.000000392 0.003497541 -0.004955368 0.000002308 -0.003497020 0.004950620 0.000001218 0.001117976 0.006009171 -0.000006848 -0.001109587 -0.006078576 -0.000007898 -0.004257221 -0.004789798 0.000000854 0.004233275 0.004753827 -0.000000567 -0.006053086 0.002449281 0.000001540 0.006047955 -0.002448839 0.000002929 0.041174047 0.013156430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.064371710659 -999.064409105672 -0.000037395013 -999.064407004100 0.000002101572 -999.064410570611 -0.000003566511 -999.064410645526 -0.000000074915 -999.064410665142 -0.000000019616 -999.064410667487 -0.000000002345 -999.064410667782 -0.000000000295 -999.064410667775 0.000000000007 -999.064410667770 0.000000000005 -999.064410668 10 9.937948801802e+02 -6.156476942583e+03 2.244378738062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856445. IVT= 279682 IEndB= 279682 NGot= 2818572288 MDV= 1903292576 LenX= 1903292576 LenY= 1903206871 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. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.922629 -9.922624 -9.922327 -9.922067 -9.919966 -9.919962 -9.919563 -9.919554 -9.919348 -9.919346 -9.910149 -9.910144 -9.909899 -9.909899 -9.909025 -9.909021 -9.909019 -9.909016 -9.908981 -9.908979 -9.908432 -9.908431 -9.908415 -9.908410 -9.908294 -9.908289 -0.811512 -0.800235 -0.783039 -0.761450 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1.17435 0.81376 0.75280 0.45614 0.92814 0.91035 0.76824 -0.10206 -0.32146 0.20709 1.17435 0.81376 0.75280 0.45613 0.92814 0.91035 0.76824 -0.10206 -0.32146 0.20709 1.17433 0.81385 0.74585 0.61556 0.92264 0.93649 0.76341 0.26100 0.22883 0.25938 1.17433 0.81385 0.74585 0.61556 0.92264 0.93649 0.76341 0.26100 0.22883 0.25937 1.17434 0.81378 0.75301 0.45907 0.92745 0.91312 0.76881 -0.08626 -0.33542 0.20624 1.17434 0.81378 0.75301 0.45907 0.92745 0.91312 0.76881 -0.08626 -0.33542 0.20624 1.17438 0.81400 0.75268 0.55101 0.92235 0.93219 0.75763 0.08461 0.19274 0.25197 1.17438 0.81400 0.75268 0.55101 0.92235 0.93219 0.75763 0.08460 0.19274 0.25197 1.17438 0.81399 0.75257 0.55259 0.91276 0.94179 0.75788 0.07407 0.19637 0.25122 1.17438 0.81399 0.75257 0.55259 0.91276 0.94179 0.75788 0.07407 0.19637 0.25122 1.17441 0.81413 0.75369 0.53616 0.93375 0.91679 0.75318 0.07482 0.04043 0.24860 1.17441 0.81413 0.75369 0.53616 0.93375 0.91679 0.75319 0.07482 0.04043 0.24860 1.17441 0.81414 0.75398 0.53686 0.94168 0.90899 0.75266 0.13857 -0.02700 0.24839 1.17441 0.81414 0.75398 0.53686 0.94168 0.90899 0.75266 0.13857 -0.02700 0.24839 0.51973 0.25840 0.51973 0.25840 0.51902 0.25300 0.51902 0.25300 0.51625 0.24318 0.51625 0.24318 0.51577 0.23501 0.51577 0.23501 0.51638 0.24191 0.51638 0.24191 0.51602 0.24176 0.51602 0.24176 0.51598 0.25540 0.51598 0.25540 0.51592 0.25550 0.51592 0.25550 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 C C C C C C 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 0.253399 0.253400 0.203019 0.203019 0.485881 0.485877 -0.421154 -0.421156 -0.603721 -0.603724 -0.545548 -0.545549 0.412655 0.412656 -0.721343 -0.721340 0.405860 0.405858 -0.433554 -0.433554 -0.427613 -0.427613 -0.245967 -0.245969 -0.242677 -0.242676 0.221868 0.221870 0.227978 0.227981 0.240569 0.240569 0.249223 0.249223 0.241705 0.241704 0.242224 0.242224 0.228624 0.228625 0.228575 0.228574 0.00000 -3.11605570e-07 -1.23854898e-07 -3.82685985e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -123.9518 -126.3034 -161.7466 -0.0239 -0.0003 0.0002 13.3821 11.0305 -24.4126 -0.0239 -0.0003 0.0002 -0.0037 -0.0020 -0.0025 -0.0011 -0.0006 -0.0001 -0.0015 -0.0009 -0.0021 0.0040 -14258.2219 -1626.6445 -183.1200 10.1536 0.0205 -21.9466 -0.0014 0.0441 -0.0041 -2677.4555 -3131.2392 -380.8125 0.0027 0.0105 -6.8877 0 -999.0644107 2.958E-9 1.797E-4 9.9492619,8.2009369,-18.1501989,-0.0177352,-0.0001917,0.0001598 C01 [X(C26H16)] -0.0000003 -0.0000001 -0.0000383 @ 0.000180231 0.000672732 -0.000001223 -0.000176647 -0.000674521 -0.000001095 0.000112812 0.000268752 -0.000000168 -0.000115501 -0.000265682 0.000000722 0.000192832 -0.000581692 0.000000704 -0.000195959 0.000579818 0.000001507 0.000031744 -0.000307450 -0.000000261 -0.000033433 0.000308271 0.000000316 -0.000251752 -0.000024407 0.000001284 0.000249748 0.000021139 -0.000001075 0.000043930 -0.000050502 -0.000000271 -0.000040844 0.000051932 -0.000001248 -0.000175523 0.000562339 -0.000001031 0.000176464 -0.000561831 -0.000000200 0.000005298 0.000153764 0.000000370 -0.000003814 -0.000153595 -0.000002355 0.000111280 -0.000612796 -0.000000196 -0.000110990 0.000611676 0.000000085 -0.000055470 0.000013628 0.000000340 0.000056603 -0.000012672 0.000000213 0.000003987 -0.000024906 -0.000000227 -0.000005084 0.000025054 0.000000852 0.000102509 -0.000158645 -0.000000630 -0.000104472 0.000157708 0.000002160 -0.000002112 0.000168331 0.000000815 0.000003670 -0.000168559 -0.000001983 0.000098283 0.000118072 0.000000725 -0.000096804 -0.000118227 0.000000620 -0.000074128 0.000069144 -0.000000349 0.000073282 -0.000067383 0.000000464 0.000090814 0.000066829 0.000000389 -0.000090993 -0.000067296 0.000000578 -0.000045756 -0.000048798 -0.000000160 0.000045486 0.000048625 0.000000504 0.000037620 0.000055009 0.000000089 -0.000037626 -0.000055067 -0.000000471 0.000052833 -0.000046732 0.000000142 -0.000052746 0.000047384 0.000000593 -0.000029956 0.000129307 0.000000034 0.000030342 -0.000128660 -0.000000357 0.000035034 -0.000144070 -0.000000163 -0.000035192 0.000143978 -0.000000046 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,12,11,8,7,15,16,9,10,17,18,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s2;s3;s4;s6s7;s5s8;s9;s10;s5;s6;s13s15;s14s16;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s11;s12;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000009169 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C26H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,12,11,8,7,15,16,9,10,17,18,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s2;s3;s4;s6s7;s5s8;s9;s10;s5;s6;s13s15;s14s16;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s11;s12;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6567.inp" -scrdir="/scratch/" chk=000009169-Freq.chk nprocshared=12 mem=21GB #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 000009169 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 12 12 12 12 12 12 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 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 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 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 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 (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| 0.000673 0.000179 0.005107 0.001278 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.812391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.2388787063 292 688 292 86 86 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 42 42 42 1.00e+00 60 F 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 0 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,12,11,8,7,15,16,9,10,17,18,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s2;s3;s4;s6s7;s5s8;s9;s10;s5;s6;s13s15;s14s16;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s11;s12;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428849 0.000000 1.467444 2.509841 0.000000 2.509845 1.467452 3.855363 0.000000 2.522563 2.893823 1.459023 4.361186 0.000000 2.893824 2.522567 4.361179 1.459021 5.237699 0.000000 1.446416 2.475993 2.536034 2.863961 3.854835 2.461467 0.000000 2.475990 1.446415 2.863957 2.536045 2.461465 3.854841 3.795220 0.000000 2.533380 3.820989 1.414209 5.042729 2.461051 5.259004 2.984391 4.276961 0.000000 3.820995 2.533389 5.042733 1.414210 5.259016 2.461051 4.276967 2.984408 6.324115 0.000000 2.471968 2.867044 3.808446 2.497474 4.994514 1.442677 1.381567 4.313106 4.365953 3.774303 0.000000 2.867040 2.471970 2.497470 3.808458 1.442671 4.994519 4.313103 1.381570 3.774296 4.365973 5.159410 0.000000 3.841021 4.992749 2.483318 6.318645 2.857141 6.649335 4.404834 5.143874 1.420458 7.525941 5.786400 4.299702 0.000000 4.992751 3.841028 6.318644 2.483315 6.649345 2.857136 5.143873 4.404850 7.525934 1.420458 4.299703 5.786419 8.793204 0.000000 3.818011 4.306824 2.489240 5.774150 1.413014 6.620067 5.024301 3.750114 2.829603 6.640468 6.263652 2.486265 2.469606 8.041550 0.000000 4.306823 3.818015 5.774141 2.489238 6.620067 1.413012 3.750111 5.024310 6.640451 2.829605 2.486265 6.263660 8.041536 2.469604 8.013133 0.000000 4.360043 5.198744 2.893318 6.639036 2.473069 7.253743 5.279264 4.934298 2.484560 7.670750 6.628414 3.793405 1.457041 9.030695 1.417263 8.666752 0.000000 5.198744 4.360049 6.639031 2.893316 7.253747 2.473065 4.934296 5.279277 7.670737 2.484562 3.793406 6.628429 9.030687 1.457040 8.666759 1.417262 9.488534 0.000000 5.033951 6.294875 3.804578 7.543372 4.296720 7.694168 5.304714 6.557982 2.500649 8.814157 6.656925 5.739364 1.439855 10.026582 3.777190 9.043405 2.491969 10.136639 0.000000 6.294878 5.033959 7.543375 3.804576 7.694182 4.296716 6.557982 5.304733 8.814154 2.500648 5.739366 6.656950 10.026588 1.439856 9.043426 3.777188 10.136654 2.491967 11.308879 0.000000 5.799380 6.610319 4.332345 8.060466 3.801850 8.693158 6.682488 6.233335 3.790302 9.052033 8.043532 4.991951 2.495347 10.427939 2.505746 10.106170 1.439564 10.920263 2.845199 11.496033 0.000000 6.610318 5.799385 8.060459 4.332343 8.693162 3.801846 6.233331 6.682502 9.052018 3.790303 4.991950 8.043547 10.427928 2.495348 10.106176 2.505744 10.920262 1.439564 11.496014 2.845199 12.353813 0.000000 6.279310 7.456931 4.947526 8.773181 5.136360 9.019383 6.663954 7.537125 3.769447 9.990163 8.026895 6.549300 2.464227 11.251782 4.272199 10.385957 2.855457 11.440156 1.392818 12.490808 2.455624 12.817678 0.000000 7.456935 6.279319 8.773184 4.947527 9.019397 5.136358 7.537126 6.663975 9.990159 3.769448 6.549303 8.026921 11.251785 2.464230 10.385976 4.272199 11.440170 2.855458 12.490806 1.392819 12.817695 2.455626 13.712391 0.000000 6.604700 7.593745 5.162336 9.002694 4.935391 9.467041 7.263381 7.396710 4.279039 10.097199 8.644914 6.232280 2.858764 11.434772 3.770356 10.869945 2.462418 11.799104 2.455989 12.576960 1.392703 13.214950 1.437932 13.864112 0.000000 7.593744 6.604705 9.002690 5.162333 9.467048 4.935386 7.396706 7.263396 10.097186 4.279037 6.232279 8.644933 11.434766 2.858763 10.869956 3.770354 11.799107 2.462416 12.576946 2.455986 13.214955 1.392703 13.864100 1.437931 14.160950 0.000000 2.201641 3.465532 2.758327 3.957253 4.207345 3.442570 1.093354 4.673622 2.645213 5.369950 2.133052 4.959448 3.999991 6.204556 5.159114 4.617892 5.113692 5.890883 4.646898 7.628100 6.434309 7.123494 6.037022 8.567693 6.815947 8.345373 0.000000 3.465532 2.201646 3.957248 2.758348 3.442562 4.207363 4.673628 1.093352 5.369943 2.645244 4.959463 2.133049 6.204553 4.000024 4.617888 5.159139 5.890879 5.113722 7.628097 4.646934 7.123491 6.434341 8.567688 6.037059 8.345371 6.815980 5.627849 0.000000 2.783493 4.201124 2.182943 5.200302 3.466042 5.106832 2.660644 4.949673 1.094762 6.570784 3.980155 4.673811 2.154278 7.641709 3.923900 6.409721 3.461828 7.576823 2.694642 9.003372 4.647560 8.892966 4.081868 10.086108 4.889726 10.036590 1.957244 6.031746 0.000000 4.201132 2.783502 5.200313 2.182944 5.106852 3.466040 4.949679 2.660667 6.570791 1.094758 4.673816 3.980185 7.641725 2.154276 6.409747 3.923898 7.576846 3.461825 9.003384 2.694639 8.892992 4.647557 10.086123 4.081866 10.036614 4.889721 6.031752 1.957283 6.982339 0.000000 3.465263 3.963423 4.688190 3.485497 5.968189 2.189380 2.153091 5.409437 5.010073 4.646745 1.096379 6.229258 6.409603 4.926764 7.174718 2.706371 7.398052 4.120773 7.101608 6.340998 8.778091 5.094037 8.492761 6.970189 9.251122 6.432627 2.456752 6.041255 4.413987 5.620415 0.000000 3.963419 3.465263 3.485497 4.688201 2.189379 5.968194 5.409434 2.153091 4.646744 5.010092 6.229259 1.096380 4.926769 6.409623 2.706377 7.174726 4.120779 7.398067 6.341004 7.101634 5.094046 8.778108 6.970194 8.492788 6.432637 9.251142 6.041243 2.456741 5.620416 4.414015 7.306976 0.000000 4.689102 4.929074 3.478819 6.371221 2.168130 7.367403 5.985320 4.079267 3.927008 7.059647 7.160367 2.702131 3.467328 8.479427 1.097456 8.727166 2.175845 9.249032 4.663403 9.352057 2.741260 10.679730 4.921579 10.726409 4.126740 11.335746 6.204278 4.754553 5.021355 6.665238 8.119096 2.457407 0.000000 4.929073 4.689107 6.371211 3.478819 7.367401 2.168131 4.079264 5.985328 7.059628 3.927010 2.702132 7.160374 8.479409 3.467325 8.727163 1.097456 9.249022 2.175843 9.352031 4.663399 10.679719 2.741255 10.726383 4.921577 11.335730 4.126735 4.754558 6.204301 6.665208 5.021353 2.457401 8.119103 9.514480 0.000000 5.145454 6.510733 4.141113 7.624150 4.933162 7.564731 5.109317 6.995800 2.730058 8.965969 6.386756 6.353229 2.190318 10.085000 4.655528 8.847350 3.482854 10.036447 1.096764 11.427467 3.941963 11.340793 2.164430 12.536928 3.454104 12.497190 4.276528 8.086537 2.461945 9.282243 6.671141 7.073632 5.617937 9.030271 0.000000 6.510737 5.145460 7.624155 4.141111 7.564747 4.933157 6.995801 5.109337 8.965970 2.730054 6.353231 6.386783 10.085010 2.190318 8.847374 4.655525 10.036467 3.482852 11.427473 1.096764 11.340818 3.941963 12.536937 2.164430 12.497211 3.454102 8.086540 4.276563 9.282235 2.461941 7.073626 6.671170 9.030301 5.617933 11.648570 0.000000 6.413753 7.040503 4.973507 8.507665 4.149758 9.283339 7.438331 6.446484 4.670003 9.374038 8.766908 5.112251 3.485252 10.779496 2.741297 10.689927 2.190122 11.397531 3.941923 11.751214 1.096725 12.837046 3.454525 13.105935 2.165467 13.611073 7.303765 7.223244 5.607335 9.089485 9.571821 4.975966 2.518610 11.340341 5.038688 11.495247 0.000000 7.040500 6.413758 8.507655 4.973505 9.283340 4.149753 6.446477 7.438343 9.374018 4.670004 5.112247 8.766920 10.779479 3.485253 10.689929 2.741294 11.397523 2.190122 11.751188 3.941924 12.837039 1.096726 13.105910 3.454528 13.611059 2.165470 7.223244 7.303796 9.089453 5.607334 4.975954 9.571835 11.340347 2.518604 11.495215 5.038688 13.392843 0.000000 7.192327 8.428223 5.922626 9.700422 6.207364 9.845255 7.434061 8.583719 4.659406 10.955866 8.766396 7.629130 3.458544 12.183695 5.367771 11.181939 3.950933 12.294303 2.162021 13.454176 3.439717 13.646253 1.095585 14.647809 2.194974 14.737433 6.701425 9.626565 4.786252 11.100103 9.131882 8.065251 5.999482 11.446064 2.497056 13.540798 4.349787 13.874685 0.000000 8.428228 7.192336 9.700426 5.922626 9.845272 6.207361 8.583720 7.434083 10.955863 4.659406 7.629132 8.766424 12.183701 3.458546 11.181962 5.367769 12.294319 3.950932 13.454176 2.162022 13.646274 3.439716 14.647812 1.095584 14.737449 2.194972 9.626570 6.701464 11.100090 4.786252 8.065244 9.131913 11.446094 5.999478 13.540791 2.497059 13.874715 4.349788 15.604090 0.000000 7.685415 8.639362 6.235219 10.061682 5.915265 10.555082 8.359022 8.367312 5.374658 11.126268 9.740564 7.149435 3.954316 12.478266 4.663850 11.959806 3.457344 12.874249 3.440127 13.593916 2.162160 14.293941 2.195100 14.895637 1.095669 15.223311 7.901074 9.278605 5.965758 11.021342 10.341015 7.241728 4.838438 12.431228 4.349054 13.476426 2.499057 14.701090 2.515967 15.751109 0.000000 8.639362 7.685421 10.061677 6.235217 10.555089 5.915261 8.367309 8.359038 11.126255 5.374657 7.149435 9.740583 12.478259 3.954315 11.959817 4.663849 12.874252 3.457343 13.593900 3.440125 14.293947 2.162160 14.895624 2.195099 15.223310 1.095670 9.278608 7.901108 11.021318 5.965754 7.241719 10.341036 12.431244 4.838434 13.476404 4.349052 14.701104 2.499060 15.751092 2.515963 16.290085 0.000000 C26H16 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 0 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,12,11,8,7,15,16,9,10,17,18,13,14,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s2;s3;s4;s6s7;s5s8;s9;s10;s5;s6;s13s15;s14s16;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s11;s12;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8374300 0.0831123 0.0756084 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= 17766 NPrTT= 92400 LenC2= 14239 LenP2D= 45012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.43D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.787208717340 -998.888588085490 -0.101379368150 -999.049650781723 -0.161062696233 -999.037507664086 0.012143117637 -999.063550793181 -0.026043129095 -999.064397432401 -0.000846639220 -999.064491912711 -0.000094480311 -999.064505390714 -0.000013478003 -999.064406066352 0.000099324363 -999.064405243716 0.000000822635 -999.064406616356 -0.000001372639 -999.064406688679 -0.000000072323 -999.064406709383 -0.000000020704 -999.064406710417 -0.000000001034 -999.064406710553 -0.000000000136 -999.064406710583 -0.000000000030 -999.064406711 16 9.937949048280e+02 -6.156476913733e+03 2.244378723488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927856925. IVT= 280162 IEndB= 280162 NGot= 2818572288 MDV= 1903292096 LenX= 1903292096 LenY= 1903206391 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. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589417. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.54D+03 3.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.52D+02 2.93D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.25D+00 1.47D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 7.62D-04 3.03D-03. 103 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.26D-07 3.29D-05. 22 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.61D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.25D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 706.863 -14.627 285.029 -0.003 -0.001 102.732 1345.896 -44.866 732.887 -0.006 -0.003 158.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4298.200S 2017-04-16T21:04:25.000+02:00 -9.92263 -9.92262 -9.92233 -9.92207 -9.91997 -9.91996 -9.91956 -9.91955 -9.91935 -9.91935 -9.91015 -9.91014 -9.90990 -9.90990 -9.90903 -9.90902 -9.90902 -9.90902 -9.90898 -9.90898 -9.90843 -9.90843 -9.90841 -9.90841 -9.90829 -9.90829 -0.81151 -0.80023 -0.78304 -0.76145 -0.73148 -0.73133 -0.71190 -0.70290 -0.68614 -0.68096 -0.65935 -0.65075 -0.63374 -0.59276 -0.57925 -0.57226 -0.54838 -0.54762 -0.54120 -0.53761 -0.49716 -0.48892 -0.47534 -0.46896 -0.45663 -0.44442 -0.43033 -0.41987 -0.41791 -0.40409 -0.40055 -0.39202 -0.39199 -0.38660 -0.37563 -0.37453 -0.36941 -0.36352 -0.35897 -0.35537 -0.35517 -0.34853 -0.33469 -0.33434 -0.32993 -0.30947 -0.30699 -0.30645 -0.29385 -0.29296 -0.28285 -0.28011 -0.27637 -0.26505 -0.25295 -0.23530 -0.22977 -0.20673 -0.19272 -0.17238 -0.09908 -0.07951 -0.06390 -0.03713 -0.03324 -0.01597 -0.00912 0.01969 0.02528 0.06952 0.08244 0.09325 0.09783 0.10067 0.10658 0.10742 0.11290 0.11319 0.12119 0.12897 0.12931 0.13111 0.13537 0.13781 0.13937 0.15723 0.15980 0.16081 0.18001 0.18662 0.19693 0.20649 0.21387 0.21406 0.21644 0.21789 0.22203 0.22569 0.22961 0.23194 0.25006 0.25182 0.25348 0.25888 0.26157 0.26728 0.26968 0.27746 0.27764 0.27780 0.28350 0.29479 0.29486 0.29855 0.31391 0.31464 0.31692 0.31777 0.31948 0.32618 0.33094 0.33168 0.34362 0.34461 0.34603 0.35537 0.35870 0.35960 0.36191 0.36282 0.36582 0.36591 0.36820 0.37279 0.37535 0.37754 0.38382 0.39416 0.39615 0.39709 0.39714 0.40112 0.40516 0.40570 0.40679 0.41616 0.41820 0.42659 0.42814 0.42969 0.43201 0.43839 0.45248 0.46383 0.47189 0.47985 0.48369 0.48719 0.48874 0.49489 0.50313 0.51523 0.51819 0.52289 0.54564 0.55022 0.55227 0.55251 0.55795 0.56612 0.57304 0.57673 0.58184 0.58839 0.59805 0.61716 0.62206 0.63132 0.63747 0.64544 0.65862 0.66677 0.67938 0.68393 0.69705 0.69844 0.74661 0.76592 0.76733 0.79623 0.79896 0.80703 0.82236 0.84209 0.85733 0.87583 0.89325 0.89359 0.91442 0.93223 0.94197 0.94511 0.94943 0.97464 0.98512 0.99106 0.99179 1.00204 1.00820 1.01415 1.01844 1.03598 1.04363 1.05217 1.08427 1.11510 1.14159 1.14307 1.14600 1.15480 1.17016 1.17087 1.19160 1.19492 1.24027 1.24359 1.25135 1.27947 1.28495 1.29647 1.30986 1.31671 1.37418 1.38809 1.39976 1.41307 1.45540 1.45892 1.51158 1.52912 22.23579 22.39080 22.44281 22.49257 22.51654 22.52367 22.56643 22.56652 22.59221 22.61490 22.62838 22.63856 22.66598 22.68211 22.69996 22.72128 22.73749 22.75716 22.75927 22.77011 22.77519 22.78520 22.79191 22.79732 22.82122 22.82984 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 C C C C C C 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 0.253397 0.253398 0.203019 0.203019 0.485885 0.485879 -0.421158 -0.421161 -0.603717 -0.603721 -0.545546 -0.545546 0.412650 0.412650 -0.721339 -0.721336 0.405856 0.405856 -0.433553 -0.433552 -0.427612 -0.427612 -0.245967 -0.245969 -0.242678 -0.242676 0.221869 0.221871 0.227977 0.227981 0.240569 0.240568 0.249222 0.249222 0.241704 0.241704 0.242224 0.242224 0.228623 0.228624 0.228575 0.228574 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 26 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.253397 0.253398 0.203019 0.203019 0.485885 0.485879 -0.199288 -0.199290 -0.375740 -0.375740 -0.304977 -0.304978 0.412650 0.412650 -0.472116 -0.472114 0.405856 0.405856 -0.191848 -0.191848 -0.185388 -0.185388 -0.017344 -0.017344 -0.014103 -0.014102 0.00000 6.88700965e-07 1.63399627e-06 3.77959354e-05 7.06863111e+02 -1.46271640e+01 2.85029355e+02 -2.92618131e-03 -7.19045680e-04 1.02732069e+02 -0.0007 -0.0005 0.0007 6.2280 9.5032 21.9971 27.8840 59.1224 86.3908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8840 59.1224 86.3768 96.8826 100.7965 136.1974 182.8356 192.0023 237.0019 242.6958 256.8565 282.4698 316.0644 343.1315 383.2374 401.3786 415.1706 422.6609 470.0049 470.4639 476.0432 476.2024 489.1089 532.6741 538.5843 540.3301 555.8647 587.3920 591.4039 620.0401 620.7559 647.3578 679.0062 704.6258 718.0360 737.6838 753.5995 757.6971 777.4877 781.0690 781.8275 784.1480 801.3616 832.1925 841.9557 845.2914 860.6707 866.2863 869.6638 900.6007 901.8119 904.0736 925.8345 933.4211 938.4265 966.3833 967.5896 978.9053 983.3863 990.6255 990.6860 993.1455 1016.1948 1016.4157 1074.0548 1130.4994 1136.7615 1169.2989 1171.4810 1176.0190 1189.6483 1197.0180 1209.1408 1229.8457 1234.7541 1265.1398 1277.4339 1287.4896 1293.8190 1300.2404 1307.6694 1336.2716 1338.5503 1403.8675 1406.3746 1406.7142 1418.5247 1427.6208 1432.0792 1439.6674 1443.7609 1446.3100 1478.3732 1488.2388 1491.4075 1544.8353 1558.9943 1563.7506 1587.4107 1592.6215 1616.7898 1624.7226 1636.9224 1638.8583 3117.0921 3117.1029 3118.6454 3118.6523 3123.5426 3123.6485 3124.9103 3125.6300 3139.3878 3139.7986 3141.7826 3141.7869 3160.7668 3160.8361 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