Gaussian 09 GINC-KIMIK2027 CBGUSER 000228885 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.23539999999986 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,16,11,10,12,14,13,15,9,8,5,4,6,7,2,1,3/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/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/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s3;s4s5;s2;s4;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24142.inp" -scrdir="/scratch/" chk=000228885.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228885 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 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 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 5 4 9 6 7 8 10 8 23 12 14 13 15 24 11 25 16 26 16 27 17 28 18 29 19 30 20 31 32 21 33 22 34 21 35 22 36 37 38 1.4844 1.3438 1.4931 1.4369 1.383 1.4849 1.4819 1.4767 1.3832 1.3524 1.0768 1.4028 1.4028 1.4032 1.4032 1.0752 1.4103 1.0892 1.4095 1.0865 1.3926 1.0888 1.3974 1.0885 1.3973 1.0886 1.3974 1.0885 1.3973 1.0886 1.0888 1.3987 1.0888 1.3987 1.0889 1.3987 1.0888 1.3987 1.0889 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 6 2 2 8 1 1 8 3 3 12 3 3 13 4 4 5 2 2 11 4 4 16 9 9 16 6 6 17 7 7 18 6 6 19 7 7 20 10 10 11 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 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 3 5 5 4 9 9 6 7 7 8 10 10 8 23 23 12 14 14 13 15 15 5 24 24 11 25 25 16 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 11 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 129.3954 105.1414 125.4632 107.4278 132.283 120.2892 121.9835 123.8097 114.2068 107.9781 120.9816 131.0403 110.3524 121.4808 128.1668 119.9531 119.9527 120.0927 119.9621 119.9627 120.0713 109.1002 122.6797 128.2201 118.445 121.4929 120.0622 118.2073 121.3408 120.4519 121.1324 118.9901 119.8775 119.7726 119.9586 120.2688 119.7762 119.9435 120.2802 119.7727 119.9585 120.2688 119.7762 119.9436 120.2802 120.9446 119.1451 119.9104 120.2062 119.8238 119.9699 120.2116 119.8156 119.9728 120.2061 119.8238 119.97 120.2116 119.8158 119.9726 119.9496 120.0251 120.0252 119.9531 120.0235 120.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 9 9 1 1 4 4 1 1 7 7 1 1 6 6 2 2 10 10 2 2 8 8 1 1 23 23 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 25 25 4 4 26 26 9 9 27 27 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 36 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 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 21 21 21 21 22 22 22 22 4 9 4 9 6 7 6 7 8 23 8 23 8 10 8 10 11 25 11 25 12 14 12 14 13 15 13 15 5 24 5 24 16 26 16 26 4 24 4 24 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 16 27 16 27 11 32 11 32 10 32 10 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 179.9997 0.0009 -0.0005 -179.9993 -179.9971 0.0025 0.0031 -179.9973 0.0005 -179.9992 -179.9997 0.0007 0.0003 -179.9997 179.9993 -0.0007 179.9994 0.0 0.0007 -179.9988 -90.2705 90.168 89.7299 -89.8316 -90.379 90.3363 89.6206 -89.6641 0.0 -179.9999 180.0 0.0001 0.0001 -179.9999 -179.9999 0.0001 -0.0003 179.9995 179.9993 -0.0008 -179.5545 0.4463 0.0063 -179.9929 179.554 -0.4471 -0.0068 179.992 -179.3788 0.7157 -0.0949 179.9995 179.3785 -0.7172 0.0946 179.9989 -0.0003 179.9999 179.9992 -0.0006 0.0003 -179.9999 -179.9996 0.0001 -0.0003 -180.0 179.9996 -0.0001 -0.0004 179.9556 179.9988 -0.0452 0.0345 179.9642 179.9397 -0.1305 0.0014 -179.9549 -179.9974 0.0463 -0.034 -179.964 -179.9379 0.132 -0.0049 179.9386 -179.9609 -0.0173 0.026 179.9206 -179.9036 -0.009 0.0044 -179.9391 179.9606 0.0171 -0.0263 -179.9209 179.9036 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12118 LenP2D= 39216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.74D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.00940 0.01233 0.01523 0.01654 0.01686 0.01729 0.01771 0.01782 0.01871 0.01978 0.02030 0.02063 0.02071 0.02074 0.02081 0.02086 0.02092 0.02097 0.02105 0.02108 0.02109 0.02111 0.02113 0.02115 0.02116 0.02121 0.02125 0.02143 0.02175 0.02188 0.02266 0.02487 0.03406 0.04466 0.10841 0.15728 0.15863 0.15956 0.15987 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16022 0.16027 0.16042 0.16206 0.21778 0.21981 0.21993 0.21999 0.22004 0.22348 0.22394 0.22998 0.23182 0.24002 0.24035 0.24661 0.24824 0.25555 0.28231 0.29903 0.31292 0.32972 0.33872 0.34662 0.34890 0.34941 0.34943 0.34947 0.34962 0.34963 0.34969 0.34982 0.34993 0.35028 0.35075 0.35166 0.35256 0.35859 0.36336 0.36661 0.36838 0.41192 0.41460 0.41609 0.41680 0.41844 0.42117 0.44285 0.45054 0.45231 0.45457 0.45635 0.45888 0.45939 0.45990 0.46458 0.47350 0.48891 0.50911 0.52388 0.58488 RFO step: Lambda=-3.49191673D-07. 1 2 0.00108703 0.00000060 0.00000072 0.00000066 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 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 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 2.82626 2.63608 2.79753 2.72279 2.66689 2.82011 2.82105 2.77781 2.66402 2.60954 2.06069 2.69300 2.69389 2.68969 2.68961 2.06441 2.68049 2.06611 2.67720 2.07119 2.67659 2.07077 2.66478 2.07021 2.66699 2.07046 2.66558 2.06936 2.66554 2.06963 2.07125 2.67427 2.07068 2.67366 2.07062 2.67337 2.07068 2.67478 2.07056 2.07062 2.07070 2.26277 1.84269 2.17773 1.87171 2.32447 2.08275 2.11326 2.13984 2.02987 1.88876 2.11474 2.27931 1.91927 2.15769 2.20282 2.10685 2.11373 2.06207 2.10998 2.10544 2.06650 1.90150 2.17741 2.20412 2.08252 2.11502 2.08563 2.07376 2.10593 2.10339 2.11127 2.08412 2.08779 2.11030 2.08112 2.09163 2.10843 2.08100 2.09367 2.10989 2.07722 2.09559 2.10836 2.07705 2.09773 2.10059 2.09375 2.08879 2.09906 2.08957 2.09455 2.09769 2.09026 2.09522 2.09920 2.08877 2.09515 2.09827 2.08926 2.09565 2.08553 2.09874 2.09887 2.08678 2.09821 2.09817 -3.13532 0.10949 0.00455 -3.03382 -2.85309 0.31142 0.29052 -2.82815 -0.02772 -3.08548 3.11226 0.05450 0.01850 -3.09656 3.07381 -0.04126 3.06293 -0.08562 0.03446 -3.11409 -2.45311 0.72396 0.66695 -2.43917 -2.35923 0.83726 0.80426 -2.28244 -0.03658 3.08745 3.07512 -0.08403 0.01774 -3.14004 -3.09066 0.03474 0.03980 -3.08389 3.09487 -0.02882 -3.13499 0.02376 -0.02784 3.13091 3.12478 0.01680 0.01777 -3.09021 -3.11667 0.03933 -0.02877 3.12723 3.10323 -0.02764 0.01519 -3.11568 -0.00547 3.13406 -3.14022 -0.00069 0.01189 3.14156 -3.11354 0.01614 -0.01829 3.13519 3.12537 -0.00434 0.01857 -3.12404 -3.14028 0.00030 0.02251 -3.12316 -3.13359 0.00393 0.00161 -3.12844 3.10924 -0.02081 0.00469 -3.13274 3.13544 -0.00199 0.00143 3.13276 -3.13914 -0.00782 -0.00209 3.13150 -3.13960 -0.00601 -0.01143 3.14043 3.11857 -0.01275 -0.01141 3.13819 3.12601 -0.00758 -0.00002 -0.00011 0.00000 -0.00002 -0.00001 0.00003 0.00024 -0.00005 0.00005 0.00007 -0.00001 0.00003 -0.00011 0.00003 -0.00006 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00008 -0.00002 -0.00006 0.00001 0.00004 -0.00005 0.00001 0.00008 -0.00009 0.00003 0.00005 -0.00008 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 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0.00006 0.00005 -0.00006 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00007 0.00000 -0.00005 0.00006 -0.00001 -0.00085 -0.00082 -0.00036 -0.00033 -0.00067 -0.00013 -0.00125 -0.00070 -0.00025 0.00039 0.00021 0.00084 0.00081 0.00014 0.00080 0.00013 -0.00016 0.00044 -0.00014 0.00046 0.00039 0.00073 -0.00011 0.00023 -0.00037 -0.00064 0.00015 -0.00013 -0.00099 -0.00012 -0.00022 0.00064 -0.00006 0.00005 -0.00090 -0.00080 0.00076 -0.00012 0.00011 -0.00077 0.00005 0.00018 -0.00027 -0.00014 -0.00014 -0.00010 0.00019 0.00022 0.00026 0.00039 0.00053 0.00067 -0.00007 -0.00015 -0.00033 -0.00042 0.00009 0.00000 -0.00051 -0.00060 0.00000 0.00031 -0.00010 0.00021 -0.00002 -0.00033 0.00007 -0.00024 0.00011 0.00000 -0.00002 -0.00014 -0.00030 0.00000 -0.00044 -0.00014 0.00006 -0.00034 0.00003 -0.00037 -0.00010 0.00017 -0.00001 0.00025 0.00014 -0.00018 0.00026 -0.00007 -0.00013 0.00002 -0.00043 -0.00028 -0.00023 0.00010 0.00017 0.00050 0.00033 0.00018 0.00007 -0.00009 -0.00011 -0.00025 0.00004 -0.00010 -0.00002 0.00008 0.00070 -0.00014 0.00009 0.00014 -0.00003 0.00008 -0.00024 0.00008 -0.00013 0.00004 0.00009 0.00001 0.00007 -0.00001 -0.00001 0.00003 0.00007 0.00000 0.00000 0.00002 -0.00001 0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00022 -0.00003 -0.00019 0.00001 0.00018 -0.00020 0.00016 0.00021 -0.00039 0.00011 0.00020 -0.00029 0.00001 0.00012 -0.00018 -0.00013 0.00027 -0.00013 0.00007 0.00003 -0.00009 -0.00012 -0.00002 0.00015 0.00005 0.00017 -0.00021 -0.00002 0.00018 -0.00016 0.00014 -0.00028 0.00014 0.00009 -0.00012 0.00002 0.00005 -0.00006 0.00001 0.00008 0.00013 -0.00021 0.00010 -0.00002 -0.00008 -0.00019 -0.00003 0.00022 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00011 -0.00009 -0.00003 0.00001 -0.00003 0.00002 -0.00016 0.00011 0.00005 -0.00006 0.00007 -0.00001 -0.00113 -0.00095 -0.00037 -0.00018 -0.00018 0.00065 -0.00108 -0.00025 -0.00010 0.00064 0.00061 0.00136 0.00068 -0.00005 0.00055 -0.00018 0.00002 0.00067 0.00021 0.00085 0.00055 0.00010 -0.00022 -0.00068 -0.00066 -0.00088 0.00013 -0.00010 -0.00076 0.00007 0.00007 0.00090 -0.00001 -0.00004 -0.00093 -0.00096 0.00052 -0.00032 -0.00023 -0.00107 -0.00039 0.00016 0.00006 0.00061 0.00046 0.00062 0.00002 0.00018 0.00075 0.00082 0.00098 0.00105 -0.00067 -0.00051 -0.00090 -0.00073 -0.00006 -0.00014 -0.00070 -0.00077 0.00017 0.00024 0.00020 0.00027 -0.00014 -0.00021 -0.00006 -0.00013 -0.00008 -0.00010 -0.00063 -0.00065 -0.00017 -0.00030 -0.00025 -0.00038 -0.00008 -0.00023 -0.00024 -0.00039 0.00002 0.00077 -0.00015 0.00060 0.00001 -0.00043 0.00004 -0.00040 -0.00072 -0.00039 -0.00059 -0.00026 0.00007 0.00051 0.00022 0.00066 0.00080 0.00046 0.00005 -0.00029 2.82615 2.63582 2.79757 2.72269 2.66686 2.82019 2.82175 2.77766 2.66412 2.60968 2.06065 2.69308 2.69365 2.68977 2.68947 2.06445 2.68059 2.06612 2.67727 2.07118 2.67658 2.07080 2.66486 2.07021 2.66699 2.07048 2.66557 2.06943 2.66562 2.06965 2.07124 2.67426 2.07065 2.67371 2.07060 2.67340 2.07067 2.67473 2.07053 2.07064 2.07072 2.26299 1.84266 2.17754 1.87172 2.32464 2.08255 2.11342 2.14006 2.02948 1.88887 2.11494 2.27901 1.91927 2.15781 2.20264 2.10672 2.11400 2.06195 2.11005 2.10547 2.06641 1.90138 2.17739 2.20427 2.08257 2.11518 2.08541 2.07374 2.10611 2.10322 2.11141 2.08385 2.08792 2.11039 2.08101 2.09165 2.10848 2.08093 2.09368 2.10997 2.07734 2.09538 2.10846 2.07703 2.09765 2.10040 2.09372 2.08901 2.09907 2.08954 2.09458 2.09771 2.09024 2.09523 2.09931 2.08869 2.09513 2.09827 2.08923 2.09567 2.08537 2.09885 2.09892 2.08672 2.09828 2.09816 -3.13645 0.10855 0.00418 -3.03401 -2.85327 0.31207 0.28944 -2.82840 -0.02782 -3.08484 3.11287 0.05585 0.01918 -3.09661 3.07436 -0.04144 3.06295 -0.08496 0.03467 -3.11324 -2.45256 0.72406 0.66673 -2.43984 -2.35989 0.83638 0.80439 -2.28254 -0.03733 3.08752 3.07520 -0.08313 0.01773 -3.14008 -3.09160 0.03378 0.04032 -3.08421 3.09464 -0.02989 -3.13537 0.02392 -0.02778 3.13151 3.12524 0.01742 0.01779 -3.09003 -3.11591 0.04015 -0.02779 3.12827 3.10256 -0.02815 0.01429 -3.11642 -0.00553 3.13392 -3.14092 -0.00147 0.01206 -3.14138 -3.11334 0.01640 -0.01843 3.13498 3.12531 -0.00447 0.01849 -3.12414 -3.14091 -0.00035 0.02233 -3.12346 -3.13384 0.00355 0.00152 -3.12867 3.10900 -0.02120 0.00471 -3.13197 3.13529 -0.00139 0.00144 3.13233 -3.13911 -0.00822 -0.00281 3.13112 -3.14019 -0.00626 -0.01136 3.14094 3.11879 -0.01209 -0.01061 3.13865 3.12606 -0.00787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000030 0.006011 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.474778e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 5 4 9 6 7 8 10 8 23 12 14 13 15 24 11 25 16 26 16 27 17 28 18 29 19 30 20 31 32 21 33 22 34 21 35 22 36 37 38 1.4956 1.395 1.4804 1.4408 1.4113 1.4923 1.4928 1.47 1.4097 1.3809 1.0905 1.4251 1.4255 1.4233 1.4233 1.0924 1.4185 1.0933 1.4167 1.096 1.4164 1.0958 1.4101 1.0955 1.4113 1.0956 1.4106 1.0951 1.4105 1.0952 1.0961 1.4152 1.0958 1.4148 1.0957 1.4147 1.0958 1.4154 1.0957 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 2 3 1 1 4 1 1 6 2 2 8 1 1 8 3 3 12 3 3 13 4 4 5 2 2 11 4 4 16 9 9 16 6 6 17 7 7 18 6 6 19 7 7 20 10 10 11 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 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 3 5 5 4 9 9 6 7 7 8 10 10 8 23 23 12 14 14 13 15 15 5 24 24 11 25 25 16 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 11 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 129.647 105.5783 124.7746 107.2411 133.1822 119.3327 121.0808 122.6041 116.303 108.2182 121.1656 130.5946 109.9658 123.6266 126.2122 120.7137 121.108 118.1482 120.893 120.6326 118.4019 108.948 124.7565 126.287 119.3197 121.1815 119.4976 118.8174 120.6608 120.5152 120.9671 119.4115 119.6213 120.9114 119.2397 119.8417 120.8042 119.2323 119.9584 120.8877 119.0157 120.0685 120.8001 119.0062 120.1908 120.3547 119.9632 119.6786 120.2673 119.7235 120.0091 120.1888 119.7634 120.0475 120.2753 119.678 120.0434 120.2219 119.7057 120.0719 119.4922 120.2488 120.2564 119.5635 120.2186 120.2163 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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|-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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 9 9 1 1 4 4 1 1 7 7 1 1 6 6 2 2 10 10 2 2 8 8 1 1 23 23 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 2 2 25 25 4 4 26 26 9 9 27 27 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 12 12 33 33 13 13 34 34 14 14 35 35 15 15 36 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 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 21 21 21 21 22 22 22 4 9 4 9 6 7 6 7 8 23 8 23 8 10 8 10 11 25 11 25 12 14 12 14 13 15 13 15 5 24 5 24 16 26 16 26 4 24 4 24 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 16 27 16 27 11 32 11 32 10 32 10 32 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 -179.6408 6.2734 0.2605 -173.8253 -163.47 17.843 16.6457 -162.0413 -1.5881 -176.7851 178.3194 3.1224 1.0602 -177.4199 176.1161 -2.364 175.4927 -4.9059 1.9742 -178.4245 -140.5528 41.4798 38.2135 -139.754 -135.1737 47.9715 46.0806 -130.7742 -2.0956 176.898 176.1916 -4.8148 1.0165 -179.911 -177.0821 1.9904 2.2801 -176.6941 177.323 -1.6512 -179.6215 1.3613 -1.5951 179.3877 179.0365 0.9624 1.0183 -177.0558 -178.5719 2.2533 -1.6484 179.1768 177.8021 -1.5836 0.8703 -178.5154 -0.3133 179.5685 -179.9214 -0.0397 0.6814 -180.0017 -178.3925 0.9245 -1.0481 179.633 179.0704 -0.2485 1.064 -178.9942 -179.9246 0.0171 1.2895 -178.9437 -179.5416 0.2252 0.0921 -179.2463 178.1461 -1.1923 0.2689 -179.4926 179.6473 -0.1142 0.0819 179.4937 -179.8597 -0.4479 -0.1196 179.4219 -179.8857 -0.3443 -0.6548 179.9334 178.6811 -0.7307 -0.6535 179.805 179.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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3.903020 2.535743 0.000000 2.344047 2.358193 3.676879 1.469952 1.380911 4.377978 4.851156 0.000000 2.667803 1.411255 3.353677 2.461683 3.766124 4.794973 3.311473 3.688929 0.000000 3.710701 2.483088 5.025706 1.409740 3.699029 6.196540 5.641211 2.616289 2.862284 0.000000 3.898799 2.442163 4.745528 2.812081 4.730106 6.167268 4.703045 4.261528 1.418457 2.457914 0.000000 3.719475 5.108586 2.535807 6.053294 4.225008 1.425073 3.003274 5.584374 5.857295 7.422492 7.261914 0.000000 3.709565 4.318377 2.536984 5.711492 5.046102 3.055715 1.423324 6.044331 4.222172 6.754071 5.547661 3.262259 0.000000 3.070613 4.444828 2.541163 5.057258 3.100298 1.425547 3.758769 4.378985 5.425663 6.405607 6.694449 2.445355 4.114194 0.000000 3.126136 3.348354 2.533672 4.659099 4.453594 3.704060 1.423279 5.170590 3.229810 5.581078 4.452976 3.980724 2.445143 4.996155 0.000000 4.304590 2.838374 5.430787 2.433070 4.708478 6.761448 5.697823 3.853721 2.466925 1.416715 1.416390 7.941640 6.676116 7.116188 5.484009 0.000000 4.914110 6.361595 3.833042 7.191262 5.158059 2.466577 4.373059 6.537752 7.181142 8.586271 8.577145 1.410143 4.415179 2.822589 5.373954 9.197656 0.000000 4.918398 5.291010 3.833824 6.727175 6.317679 4.405780 2.464759 7.227951 4.886833 7.628302 6.065207 4.371820 1.411310 5.504826 2.823555 7.334321 5.445534 0.000000 4.445859 5.843902 3.836842 6.379462 4.291655 2.467068 4.920576 5.549787 6.833658 7.727730 8.102676 2.822415 5.071942 1.410565 6.163320 8.497086 2.444427 6.385132 0.000000 4.496733 4.540650 3.830689 5.866268 5.855967 4.873715 2.464002 6.517918 4.071101 6.620662 5.095721 4.922872 2.822901 6.189261 1.410541 6.279712 6.239074 2.445681 7.278009 0.000000 5.214403 6.677966 4.347843 7.337735 5.191785 2.855602 5.176644 6.529116 7.607924 8.726752 8.953329 2.450077 5.206548 2.450127 6.327932 9.449864 1.415162 6.369179 1.414687 7.307342 0.000000 5.242811 5.389245 4.344149 6.799400 6.664256 5.165199 2.851789 7.437124 4.827632 7.575123 5.868199 5.094971 2.449844 6.408603 2.450098 7.162012 6.278959 1.414841 7.380701 1.415432 7.333671 0.000000 2.273461 3.419325 2.890217 3.378318 1.090468 2.826821 4.339993 2.208001 4.791789 4.724045 5.811182 3.862106 5.391379 2.677496 5.001972 5.788054 4.558770 6.716617 3.618688 6.406574 4.463241 7.154821 0.000000 3.402006 3.405825 4.686743 2.277085 2.210420 5.223487 5.910900 1.092438 4.676065 3.016150 5.062975 6.383440 7.106057 5.060536 6.203009 4.399340 7.212185 8.306903 6.080013 7.551477 7.085283 8.507351 2.671793 0.000000 3.006049 2.187416 3.222447 3.464267 4.344400 4.654211 2.730541 4.543947 1.093338 3.955386 2.175925 5.565598 3.414510 5.438187 2.637661 3.450292 6.911982 3.898033 6.808252 3.251569 7.455123 3.832816 5.268968 5.586942 0.000000 4.544118 3.478670 5.912194 2.182777 4.221397 6.972072 6.645189 2.930517 3.958204 1.096027 3.453024 8.209109 7.783341 7.052913 6.593562 2.187518 9.302035 8.698679 8.304108 7.660427 9.350589 8.649510 5.137808 2.922530 5.051254 0.000000 4.823788 3.432842 5.497434 3.907827 5.770878 6.937932 5.203193 5.355474 2.177021 3.446844 1.095803 7.962300 5.867869 7.526070 4.845962 2.177437 9.299593 6.154787 8.928294 5.204023 9.736015 5.852362 6.841066 6.154210 2.494930 4.353741 0.000000 3.981029 5.224559 2.742105 6.277003 4.685134 2.180857 2.725201 5.971958 5.815793 7.592072 7.214926 1.095511 3.013981 3.439152 3.400190 7.991704 2.173954 3.872932 3.917921 4.169794 3.441077 4.380435 4.465276 6.822792 5.415404 8.433730 7.835787 0.000000 3.944386 4.712249 2.744508 6.021050 5.132051 2.832383 2.179312 6.208032 4.758633 7.117122 6.082040 3.103185 1.095641 3.593426 3.438095 7.135640 4.025180 2.176366 4.407048 3.918527 4.599944 3.441907 5.358023 7.230340 4.050660 8.103407 6.452936 3.181336 0.000000 2.838100 4.005921 2.746507 4.454139 2.727855 2.178466 4.050246 3.807286 5.010814 5.723725 6.158393 3.436688 4.477636 1.095057 5.261956 6.465957 3.917216 5.883170 2.176393 6.500144 3.441977 6.767423 2.517628 4.460147 5.167994 6.320155 7.019618 4.342960 3.966047 0.000000 2.909896 3.003793 2.734746 4.110942 4.039783 3.968917 2.176442 4.597491 3.092277 5.001580 4.198717 4.335088 3.436070 5.208168 1.095201 5.025643 5.723960 3.918709 6.411953 2.177802 6.634782 3.443327 4.634045 5.561363 2.847189 5.945480 4.721935 3.800585 4.340699 5.409063 0.000000 5.398734 3.934297 6.521763 3.429570 5.739596 7.854956 6.733265 4.778964 3.454417 2.181629 2.178268 9.035493 7.667347 8.181490 6.446593 1.096060 10.293416 8.240417 9.554478 7.130501 10.532391 8.000265 6.806347 5.175678 4.345652 2.520713 2.500708 9.068839 8.138645 7.493132 5.978772 0.000000 5.841800 7.264007 4.707356 8.130940 6.121067 3.455280 5.032735 7.493189 8.025661 9.521458 9.432499 2.172884 4.976607 3.918335 5.886482 10.100390 1.095756 5.802893 3.439066 6.588803 2.180473 6.560747 5.507942 8.156105 7.687369 10.249269 10.114680 2.498568 4.665510 5.012945 6.260574 11.195259 0.000000 5.835108 6.226394 4.709772 7.657922 7.208282 5.088042 3.453871 8.148005 5.776184 8.539971 6.901174 4.966111 2.174338 6.052250 3.919270 8.200384 5.850992 1.095726 6.789828 3.440379 6.710764 2.180572 7.560757 9.224573 4.760462 9.612406 6.908726 4.541733 2.502384 6.445317 5.014423 9.076044 6.130599 0.000000 5.133700 6.445506 4.712268 6.824630 4.793172 3.455555 5.859886 5.915855 7.465165 8.112196 8.653236 3.918012 5.979724 2.172770 7.129260 8.943872 3.439282 7.302092 1.095754 8.266524 2.180413 8.348933 4.092600 6.315079 7.517419 8.595941 9.498538 5.013500 5.233367 2.501843 7.352720 9.963599 4.347582 7.650388 0.000000 5.196919 5.069694 4.704972 6.279219 6.478968 5.794851 3.452808 7.005201 4.521482 6.891677 5.337651 5.805828 3.918500 7.130232 2.172997 6.467740 7.115785 3.440377 8.230905 1.095691 8.232253 2.181337 7.065365 7.989343 3.809044 7.893011 5.352402 4.980432 5.014097 7.425071 2.504269 7.223444 7.401938 4.348757 9.229678 0.000000 6.287025 7.751380 5.443561 8.360188 6.172465 3.951330 6.240401 7.480736 8.694712 9.745492 10.032806 3.443247 6.185260 3.443405 7.380508 10.504923 2.183022 7.281110 2.182674 8.312697 1.095728 8.277218 5.369067 7.957600 8.539542 10.327646 10.817716 4.346035 5.525522 4.347743 7.693850 11.582408 2.515183 7.530743 2.515417 9.231319 0.000000 6.317111 6.375349 5.439876 7.771314 7.742590 6.228015 3.947558 8.475969 5.689153 8.456922 6.594270 6.066171 3.443231 7.466623 3.443261 7.927417 7.180498 2.182443 8.392466 2.182951 8.275553 1.095769 8.243156 9.543601 4.667989 9.534581 6.428254 5.295153 4.347508 7.836978 4.349299 8.688458 7.361101 2.514998 9.360785 2.515942 9.176571 0.000000 0.3858812 0.2371240 0.1575617 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12048 LenP2D= 38997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.38D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -846.455464818279 -846.561328903675 -0.105864085396 -846.695449612143 -0.134120708467 -846.663063085634 0.032386526509 -846.744410488717 -0.081347403083 -846.746314150265 -0.001903661548 -846.746475577189 -0.000161426924 -846.746544062872 -0.000068485683 -846.746382315867 0.000161747005 -846.746381326954 0.000000988913 -846.746383117179 -0.000001790225 -846.746383173468 -0.000000056290 -846.746383334413 -0.000000160945 -846.746383342924 -0.000000008511 -846.746383343567 -0.000000000643 -846.746383343651 -0.000000000085 -846.746383343692 -0.000000000041 -846.746383344 17 8.432303993642e+02 -5.128074228537e+03 1.856862609954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76729424e-01 2.98317934e-01 -4.11968271e-05 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 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 -0.020367795 -0.028390769 -0.000001558 0.009655838 -0.011605934 -0.000000047 0.015007799 0.013929252 0.000001777 0.019021368 0.001361785 0.000000319 0.015798070 0.018466008 -0.000002077 -0.007731326 -0.001791884 -0.000004288 -0.001379260 -0.007132460 0.000008016 -0.021003574 0.001074825 -0.000000468 -0.004634954 0.013404055 -0.000002039 -0.010453075 -0.004344409 0.000000318 -0.001983549 0.013337502 -0.000001041 -0.001012881 0.000878155 0.005217573 0.001462413 -0.001163758 -0.005182522 -0.001016647 0.000858211 -0.005219408 0.001455729 -0.001163234 0.005181473 -0.010796928 -0.008679701 0.000000506 0.005400619 -0.000857735 0.009198790 -0.000795004 0.005237547 -0.009486197 0.005400586 -0.000873433 -0.009198182 -0.000800209 0.005239832 0.009485022 0.010327325 -0.002076031 -0.000002014 -0.002234673 0.010615201 0.000001675 0.008929762 -0.005916529 0.000000896 0.001040022 -0.012643446 0.000001320 -0.000125689 0.002222956 0.000000509 -0.002440012 -0.005818324 0.000000166 -0.003572550 0.003410204 -0.000000239 -0.002755399 0.000076757 0.003882150 -0.000033136 -0.002612618 -0.003775526 -0.002759813 0.000069322 -0.003880283 -0.000037844 -0.002613918 0.003775776 -0.005174122 0.000124567 0.000000083 0.002421720 -0.000685717 0.004151292 -0.000626489 0.002386327 -0.004094778 0.002420321 -0.000692264 -0.004151299 -0.000628904 0.002385720 0.004094759 0.005106340 -0.001098802 -0.000000319 -0.001084081 0.005082741 -0.000000132 0.028390769 0.006947297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.763174323051 -846.763437564250 -0.000263241199 -846.763437039048 0.000000525202 -846.763438208999 -0.000001169951 -846.763355732777 0.000082476221 -846.763355165733 0.000000567044 -846.763355999555 -0.000000833822 -846.763356169778 -0.000000170223 -846.763356224869 -0.000000055090 -846.763356226415 -0.000000001546 -846.763356226542 -0.000000000127 -846.763356226529 0.000000000014 -846.763356227 12 8.422070686682e+02 -5.096435616504e+03 1.841636996495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -9.929960 -9.923761 -9.923439 -9.916641 -9.914603 -9.913915 -9.913045 -9.912465 -9.912276 -9.912262 -9.912185 -9.911134 -9.910953 -9.910931 -9.902658 -9.900469 -9.897924 -9.897147 -9.897081 -9.897022 -9.895308 -9.894041 -0.802440 -0.786919 -0.779293 -0.741734 -0.722406 -0.683395 -0.682153 -0.677463 -0.673267 -0.644741 -0.634529 -0.585488 -0.555550 -0.553342 -0.544021 -0.538556 -0.525018 -0.502088 -0.488127 -0.469827 -0.461643 -0.436766 -0.421816 -0.410797 -0.408343 -0.406670 -0.400093 -0.391933 -0.382845 -0.378878 -0.377853 -0.365539 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57.405236 57.406120 57.404285 57.404128 57.405917 57.399084 57.397606 57.400079 57.401491 57.400844 57.397032 57.395387 57.382736 57.379222 57.387256 57.396411 8.422070686682D+02 PT11399.700S Sat Jan 6 08:23:00 2018 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 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 0.323841 0.061567 -0.067299 0.326368 -0.395949 0.321461 0.314064 -0.455969 -0.341145 -0.462801 -0.285537 -0.383414 -0.377555 -0.383507 -0.377577 -0.238616 -0.233885 -0.235861 -0.233873 -0.235871 -0.246139 -0.247260 0.266095 0.258336 0.262693 0.250372 0.228576 0.241079 0.243131 0.241147 0.243156 0.226493 0.231601 0.232396 0.231603 0.232399 0.232921 0.232956 0.00000 -9.91392 -9.91304 -9.91247 -9.91228 -9.91226 -9.91219 -9.91113 -9.91095 -9.91093 -9.90266 -9.90047 -9.89792 -9.89715 -9.89708 -9.89702 -9.89531 -9.89404 -0.80244 -0.78692 -0.77929 -0.74173 -0.72241 -0.68340 -0.68215 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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 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1S|2S|37 H 1S|2S|38 H 1S|2S 1.17439 0.81372 0.74791 0.51765 0.90165 0.90894 0.77496 -0.15386 -0.10535 0.23542 1.17434 0.81369 0.74732 0.49658 0.88983 0.91995 0.79505 -0.03175 -0.08051 0.20636 1.17438 0.81368 0.75120 0.48125 0.90918 0.91332 0.75725 -0.09237 -0.10049 0.22967 1.17437 0.81380 0.75407 0.44746 0.92625 0.90034 0.77704 -0.11456 -0.20041 0.21425 1.17439 0.81400 0.75146 0.55847 0.94849 0.88233 0.77635 0.15189 0.09408 0.24980 1.17437 0.81381 0.74966 0.48578 0.90272 0.85447 0.83950 -0.11997 0.02880 -0.00180 1.17436 0.81380 0.74826 0.48995 0.83183 0.90224 0.86558 0.11983 -0.12093 -0.07682 1.17440 0.81402 0.75018 0.57549 0.90522 0.93400 0.76373 0.11335 0.18436 0.25017 1.17437 0.81394 0.75254 0.56253 0.91512 0.94104 0.75811 0.01669 0.17228 0.22237 1.17436 0.81403 0.74855 0.56866 0.91604 0.93069 0.77131 0.07663 0.20043 0.24506 1.17440 0.81414 0.75259 0.52446 0.91483 0.91768 0.77325 0.06146 0.08190 0.25329 1.17440 0.81396 0.75321 0.56516 0.91716 0.85199 0.83746 0.02568 0.21332 0.23459 1.17440 0.81396 0.75312 0.56040 0.81819 0.91661 0.87110 0.21663 0.03257 0.22832 1.17440 0.81394 0.75338 0.56515 0.93660 0.82947 0.84023 0.10754 0.19796 0.19081 1.17440 0.81394 0.75266 0.56725 0.80308 0.93392 0.86926 0.20205 0.10577 0.18822 1.17442 0.81415 0.75463 0.53092 0.93230 0.90551 0.76220 0.14745 -0.02098 0.23914 1.17441 0.81413 0.75469 0.52888 0.92744 0.84328 0.83554 0.07591 0.13086 0.14536 1.17441 0.81413 0.75449 0.52965 0.81363 0.92507 0.86735 0.16930 0.06855 0.11045 1.17441 0.81413 0.75408 0.53148 0.91578 0.84790 0.84322 -0.02140 0.19500 0.18306 1.17441 0.81414 0.75423 0.52927 0.81662 0.91522 0.87456 0.21379 -0.01833 0.15631 1.17443 0.81415 0.75588 0.54225 0.93814 0.83470 0.82532 0.13312 0.11731 0.10911 1.17443 0.81415 0.75558 0.54502 0.80579 0.93812 0.85421 0.16280 0.13429 0.06030 0.51450 0.21373 0.51431 0.23749 0.51601 0.22904 0.51624 0.24050 0.51635 0.26007 0.51498 0.22756 0.51496 0.22846 0.51476 0.21146 0.51453 0.21141 0.51643 0.26081 0.51582 0.25574 0.51573 0.25603 0.51581 0.25410 0.51557 0.25282 0.51568 0.25297 0.51560 0.25371 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 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 0.184558 0.069138 0.162935 0.307389 -0.401257 0.272664 0.251907 -0.464922 -0.329007 -0.445771 -0.267975 -0.386929 -0.385310 -0.409466 -0.410547 -0.239737 -0.230503 -0.227040 -0.237656 -0.230206 -0.244408 -0.244690 0.271771 0.248198 0.254952 0.243257 0.223582 0.257458 0.256583 0.273775 0.274065 0.222757 0.228439 0.228244 0.230096 0.231612 0.231357 0.230685 0.00000 5.98586951e-01 4.79276810e-01 -2.09798310e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5215 1.2182 -0.0053 1.9491 -114.8343 -113.0700 -128.3841 -1.9288 -2.9318 2.5193 3.9285 5.6928 -9.6213 -1.9288 -2.9318 2.5193 31.7075 20.8247 0.4052 -12.6763 -16.6500 -9.0334 12.3863 9.9850 -1.0344 6.2253 -4872.2480 -3043.3936 -533.0995 -221.7326 148.4347 -184.1547 -180.9739 78.2018 -152.3895 -1422.9324 -1047.8074 -649.5997 -2.8858 -39.0389 -116.1692 0 -846.7633562 8.15E-9 5.765E-5 2.9207401,4.2324774,-7.1532175,-1.4340486,-2.1796856,1.8730401 C01 [X(C22H16)] 0.598587 0.4792768 -0.002098 @ 0.000008911 0.000131440 0.000080279 0.000059040 -0.000036985 0.000003076 -0.000071383 -0.000356403 -0.000042345 0.000101431 0.000103722 -0.000069450 0.000085453 0.000063310 -0.000074384 -0.000013768 -0.000052649 -0.000124974 -0.000019028 0.000199919 0.000102070 -0.000107979 -0.000035782 0.000073387 0.000042711 -0.000009206 0.000049445 0.000014815 -0.000079195 0.000040863 -0.000021258 -0.000066657 -0.000002941 0.000009985 0.000035149 -0.000013591 0.000009056 0.000041542 0.000009786 0.000002088 0.000088972 0.000130198 0.000044315 -0.000032175 -0.000079165 -0.000071502 0.000040373 -0.000016437 0.000034194 -0.000015487 -0.000000528 0.000006672 0.000000341 -0.000022246 -0.000022429 0.000014572 -0.000000263 -0.000040863 0.000051801 -0.000024931 0.000043077 -0.000017613 0.000024779 0.000001686 0.000001256 0.000035641 -0.000018181 -0.000007296 0.000029882 -0.000012794 -0.000025506 -0.000019749 -0.000023368 0.000003368 -0.000040838 -0.000023712 0.000007398 -0.000021130 0.000017149 0.000027531 0.000003506 -0.000013746 -0.000017995 0.000016554 -0.000014080 -0.000013265 -0.000021744 -0.000002119 -0.000015652 -0.000034514 -0.000015930 -0.000003034 -0.000003473 0.000002972 -0.000019769 0.000012192 -0.000010703 0.000001489 -0.000007333 -0.000003251 -0.000008678 0.000000349 -0.000005243 -0.000012127 0.000014332 0.000018648 -0.000002314 0.000003495 0.000007324 0.000008013 -0.000015897 0.000001808 0.000007593 0.000006102 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,16,11,10,12,14,13,15,9,8,5,4,6,7,2,1,3/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/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/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s3;s4s5;s2;s4;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228885 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,16,11,10,12,14,13,15,9,8,5,4,6,7,2,1,3/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/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/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s3;s4s5;s2;s4;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25431.inp" -scrdir="/scratch/" chk=000228885-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 000228885 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 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 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 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 (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| 0.000323 0.000058 0.016749 0.005317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.471154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.8282276083 252 592 252 74 74 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 38 38 38 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 0 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,16,11,10,12,14,13,15,9,8,5,4,6,7,2,1,3/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/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/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s3;s4s5;s2;s4;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495590 0.000000 1.394953 2.616297 0.000000 2.364360 1.440836 3.730240 0.000000 1.480391 2.370135 2.548153 2.320758 0.000000 2.514429 3.938764 1.492338 4.826643 3.031907 0.000000 2.533496 3.177388 1.492834 4.540552 3.903020 2.535743 0.000000 2.344046 2.358192 3.676879 1.469952 1.380910 4.377978 4.851156 0.000000 2.667802 1.411255 3.353677 2.461682 3.766124 4.794973 3.311473 3.688928 0.000000 3.710700 2.483089 5.025706 1.409740 3.699029 6.196540 5.641212 2.616289 2.862284 0.000000 3.898798 2.442163 4.745528 2.812080 4.730106 6.167268 4.703045 4.261528 1.418457 2.457914 0.000000 3.719475 5.108586 2.535807 6.053294 4.225008 1.425073 3.003274 5.584374 5.857295 7.422492 7.261914 0.000000 3.709565 4.318377 2.536984 5.711491 5.046102 3.055714 1.423324 6.044331 4.222172 6.754071 5.547661 3.262259 0.000000 3.070613 4.444827 2.541163 5.057257 3.100298 1.425548 3.758769 4.378984 5.425663 6.405606 6.694448 2.445356 4.114194 0.000000 3.126136 3.348354 2.533672 4.659099 4.453595 3.704060 1.423279 5.170590 3.229810 5.581079 4.452976 3.980723 2.445142 4.996154 0.000000 4.304589 2.838374 5.430787 2.433069 4.708478 6.761448 5.697822 3.853720 2.466924 1.416715 1.416390 7.941640 6.676115 7.116187 5.484009 0.000000 4.914111 6.361595 3.833043 7.191262 5.158060 2.466577 4.373059 6.537752 7.181143 8.586272 8.577145 1.410144 4.415179 2.822590 5.373954 9.197656 0.000000 4.918398 5.291010 3.833824 6.727174 6.317679 4.405780 2.464758 7.227951 4.886833 7.628301 6.065206 4.371820 1.411311 5.504826 2.823554 7.334320 5.445534 0.000000 4.445859 5.843902 3.836842 6.379462 4.291655 2.467068 4.920576 5.549787 6.833657 7.727730 8.102675 2.822415 5.071941 1.410565 6.163319 8.497086 2.444427 6.385132 0.000000 4.496734 4.540650 3.830689 5.866268 5.855967 4.873715 2.464002 6.517918 4.071102 6.620662 5.095722 4.922871 2.822901 6.189261 1.410541 6.279712 6.239074 2.445680 7.278009 0.000000 5.214404 6.677966 4.347843 7.337735 5.191785 2.855603 5.176645 6.529116 7.607924 8.726753 8.953329 2.450077 5.206549 2.450127 6.327932 9.449863 1.415163 6.369179 1.414687 7.307342 0.000000 5.242811 5.389245 4.344150 6.799400 6.664257 5.165199 2.851789 7.437124 4.827632 7.575123 5.868199 5.094971 2.449845 6.408603 2.450098 7.162012 6.278959 1.414841 7.380701 1.415432 7.333671 0.000000 2.273461 3.419325 2.890216 3.378318 1.090468 2.826821 4.339993 2.208000 4.791788 4.724044 5.811181 3.862106 5.391378 2.677495 5.001971 5.788053 4.558770 6.716617 3.618688 6.406574 4.463241 7.154820 0.000000 3.402006 3.405824 4.686743 2.277085 2.210420 5.223487 5.910900 1.092438 4.676064 3.016150 5.062975 6.383440 7.106056 5.060536 6.203010 4.399339 7.212185 8.306903 6.080013 7.551477 7.085283 8.507351 2.671793 0.000000 3.006048 2.187416 3.222447 3.464266 4.344400 4.654210 2.730540 4.543946 1.093339 3.955386 2.175925 5.565598 3.414509 5.438186 2.637662 3.450292 6.911982 3.898032 6.808251 3.251569 7.455123 3.832816 5.268967 5.586941 0.000000 4.544118 3.478670 5.912193 2.182777 4.221397 6.972072 6.645189 2.930517 3.958204 1.096027 3.453024 8.209109 7.783341 7.052913 6.593562 2.187518 9.302035 8.698678 8.304108 7.660427 9.350589 8.649510 5.137808 2.922531 5.051254 0.000000 4.823788 3.432842 5.497434 3.907826 5.770879 6.937932 5.203193 5.355473 2.177021 3.446843 1.095803 7.962300 5.867869 7.526070 4.845963 2.177436 9.299593 6.154787 8.928294 5.204023 9.736015 5.852363 6.841066 6.154210 2.494930 4.353740 0.000000 3.981030 5.224559 2.742106 6.277003 4.685134 2.180857 2.725202 5.971958 5.815794 7.592072 7.214927 1.095510 3.013982 3.439152 3.400190 7.991704 2.173953 3.872932 3.917921 4.169795 3.441077 4.380436 4.465276 6.822792 5.415404 8.433730 7.835788 0.000000 3.944386 4.712249 2.744508 6.021050 5.132051 2.832382 2.179312 6.208032 4.758634 7.117122 6.082040 3.103185 1.095641 3.593426 3.438095 7.135640 4.025179 2.176366 4.407047 3.918527 4.599944 3.441908 5.358022 7.230339 4.050660 8.103407 6.452937 3.181336 0.000000 2.838100 4.005921 2.746507 4.454139 2.727855 2.178466 4.050246 3.807286 5.010813 5.723725 6.158393 3.436689 4.477635 1.095057 5.261955 6.465956 3.917216 5.883169 2.176393 6.500144 3.441978 6.767422 2.517628 4.460147 5.167993 6.320154 7.019617 4.342960 3.966046 0.000000 2.909896 3.003793 2.734746 4.110941 4.039783 3.968917 2.176442 4.597490 3.092277 5.001580 4.198717 4.335087 3.436069 5.208168 1.095201 5.025643 5.723960 3.918708 6.411953 2.177802 6.634782 3.443327 4.634045 5.561363 2.847189 5.945480 4.721935 3.800585 4.340699 5.409063 0.000000 5.398733 3.934297 6.521763 3.429570 5.739596 7.854956 6.733265 4.778964 3.454417 2.181629 2.178267 9.035494 7.667347 8.181490 6.446594 1.096060 10.293417 8.240417 9.554478 7.130501 10.532391 8.000265 6.806347 5.175678 4.345652 2.520713 2.500708 9.068840 8.138645 7.493131 5.978772 0.000000 5.841801 7.264007 4.707357 8.130940 6.121067 3.455280 5.032735 7.493189 8.025662 9.521458 9.432499 2.172885 4.976608 3.918335 5.886482 10.100390 1.095756 5.802894 3.439066 6.588803 2.180474 6.560748 5.507942 8.156105 7.687369 10.249269 10.114681 2.498568 4.665509 5.012945 6.260574 11.195259 0.000000 5.835108 6.226395 4.709772 7.657922 7.208283 5.088042 3.453870 8.148005 5.776184 8.539971 6.901174 4.966110 2.174339 6.052251 3.919269 8.200384 5.850992 1.095726 6.789827 3.440379 6.710765 2.180572 7.560757 9.224573 4.760462 9.612406 6.908727 4.541734 2.502385 6.445317 5.014423 9.076044 6.130599 0.000000 5.133701 6.445506 4.712268 6.824631 4.793172 3.455556 5.859887 5.915855 7.465165 8.112196 8.653236 3.918012 5.979724 2.172771 7.129260 8.943872 3.439282 7.302092 1.095754 8.266524 2.180413 8.348933 4.092600 6.315079 7.517419 8.595941 9.498539 5.013499 5.233366 2.501844 7.352720 9.963600 4.347582 7.650388 0.000000 5.196919 5.069694 4.704972 6.279218 6.478968 5.794852 3.452808 7.005201 4.521482 6.891677 5.337652 5.805828 3.918501 7.130232 2.172997 6.467740 7.115785 3.440377 8.230905 1.095692 8.232253 2.181338 7.065365 7.989343 3.809045 7.893011 5.352402 4.980432 5.014098 7.425071 2.504269 7.223444 7.401938 4.348757 9.229678 0.000000 6.287026 7.751380 5.443561 8.360188 6.172465 3.951330 6.240401 7.480736 8.694712 9.745492 10.032806 3.443248 6.185260 3.443405 7.380507 10.504923 2.183022 7.281110 2.182675 8.312697 1.095727 8.277218 5.369067 7.957600 8.539542 10.327646 10.817717 4.346035 5.525522 4.347744 7.693850 11.582409 2.515182 7.530743 2.515417 9.231319 0.000000 6.317112 6.375349 5.439877 7.771314 7.742590 6.228015 3.947558 8.475969 5.689154 8.456922 6.594270 6.066171 3.443232 7.466624 3.443261 7.927417 7.180498 2.182443 8.392466 2.182951 8.275554 1.095769 8.243156 9.543601 4.667989 9.534581 6.428255 5.295154 4.347509 7.836978 4.349299 8.688458 7.361101 2.514998 9.360786 2.515942 9.176571 0.000000 C22H16 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 0 264.23539999999986 AuxInfo=1/0/N:21,22,17,19,18,20,16,11,10,12,14,13,15,9,8,5,4,6,7,2,1,3/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/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/rA:38C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s3;s4s5;s2;s4;s9;s6;s7;s6;s7;s10s11;s12;s13;s14;s15;s17s19;s18s20;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3858813 0.2371240 0.1575617 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= 13530 NPrTT= 69888 LenC2= 12048 LenP2D= 38997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.38D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -846.497232528916 -846.592930703907 -0.095698174991 -846.673524962047 -0.080594258140 -845.984555852881 0.688969109166 -846.676982253869 -0.692426400988 -846.760272398213 -0.083290144344 -846.762715809671 -0.002443411459 -846.763307276622 -0.000591466950 -846.763398487535 -0.000091210914 -846.763404812625 -0.000006325089 -846.763410202327 -0.000005389702 -846.763410245348 -0.000000043021 -846.763410334958 -0.000000089609 -846.763410711016 -0.000000376058 -846.763410755408 -0.000000044392 -846.763410756552 -0.000000001143 -846.763410756628 -0.000000000076 -846.763410756643 -0.000000000015 -846.763410756672 -0.000000000030 -846.763410757 19 8.422067640177e+02 -5.096435057477e+03 1.841636655095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227670. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.57D+03 2.78D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.84D+02 3.20D+00. 114 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.92D+00 1.06D-01. 114 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.32D-03 2.71D-03. 87 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.54D-07 2.74D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.99D-11 2.21D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.06D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.679 10.907 279.465 -3.447 -1.550 135.172 811.811 68.130 579.280 -19.974 -6.006 263.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4058.200S Sat Jan 6 08:40:12 2018 -9.92996 -9.92377 -9.92344 -9.91664 -9.91461 -9.91391 -9.91305 -9.91246 -9.91228 -9.91226 -9.91218 -9.91114 -9.91095 -9.91093 -9.90267 -9.90048 -9.89794 -9.89715 -9.89709 -9.89703 -9.89532 -9.89405 -0.80244 -0.78692 -0.77929 -0.74174 -0.72241 -0.68340 -0.68216 -0.67746 -0.67327 -0.64474 -0.63453 -0.58549 -0.55555 -0.55334 -0.54402 -0.53856 -0.52502 -0.50209 -0.48813 -0.46983 -0.46165 -0.43677 -0.42182 -0.41080 -0.40834 -0.40667 -0.40009 -0.39193 -0.38285 -0.37888 -0.37786 -0.36554 -0.36340 -0.35123 -0.34033 -0.33348 -0.32946 -0.32383 -0.31916 -0.30972 -0.30698 -0.30239 -0.29382 -0.28310 -0.27950 -0.25335 -0.23828 -0.23445 -0.23119 -0.22696 -0.19316 -0.17986 -0.10138 -0.04999 -0.04919 -0.04082 -0.03308 -0.02039 0.01134 0.05605 0.08662 0.09168 0.09604 0.10519 0.11156 0.12227 0.12566 0.12785 0.12799 0.13022 0.13503 0.13705 0.13951 0.14395 0.14738 0.15004 0.15449 0.16050 0.16528 0.17934 0.19131 0.19703 0.20139 0.20648 0.21132 0.21747 0.22053 0.22480 0.23606 0.24146 0.24930 0.25708 0.26129 0.27858 0.28100 0.28291 0.28694 0.29440 0.30052 0.30406 0.30861 0.31669 0.32296 0.32512 0.32946 0.33283 0.34012 0.34932 0.35281 0.35557 0.35794 0.36200 0.36400 0.36698 0.36870 0.37188 0.37739 0.38708 0.39129 0.39478 0.39749 0.40068 0.40377 0.40533 0.41431 0.41651 0.41915 0.42045 0.42752 0.43062 0.44405 0.44865 0.45245 0.45350 0.46141 0.46742 0.47977 0.49248 0.49970 0.50886 0.52076 0.53848 0.54406 0.55083 0.56502 0.56953 0.58103 0.58331 0.59371 0.60775 0.61508 0.62069 0.62494 0.63072 0.63228 0.63576 0.64924 0.65736 0.66434 0.67473 0.68493 0.69542 0.71513 0.72308 0.73141 0.74759 0.76950 0.81147 0.84703 0.85266 0.88085 0.90289 0.91008 0.91451 0.92610 0.93543 0.94092 0.94969 0.95672 0.97631 0.98425 1.00094 1.00953 1.01423 1.03426 1.04607 1.06047 1.10688 1.11770 1.12443 1.15077 1.16417 1.16765 1.18403 1.18852 1.22055 1.22952 1.23844 1.26323 1.28682 1.30045 1.34650 1.36935 1.39149 1.42760 1.48603 1.49960 1.51361 22.26198 22.41038 22.42765 22.49813 22.53551 22.54775 22.55524 22.58289 22.59153 22.59595 22.61808 22.66066 22.66497 22.68191 22.68496 22.69802 22.73398 22.75551 22.77222 22.77355 22.80888 22.81247 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 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 0.184610 0.069033 0.162794 0.307381 -0.401458 0.272801 0.251869 -0.464872 -0.328841 -0.445746 -0.267944 -0.386921 -0.385327 -0.409561 -0.410479 -0.239781 -0.230570 -0.227091 -0.237689 -0.230203 -0.244330 -0.244734 0.271840 0.248175 0.254948 0.243264 0.223572 0.257430 0.256601 0.273854 0.274070 0.222784 0.228470 0.228273 0.230123 0.231623 0.231324 0.230706 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 C C C C C C C C C C C C C C C C C C C C C C 0.184610 0.069033 0.162794 0.307381 -0.129618 0.272801 0.251869 -0.216698 -0.073893 -0.202482 -0.044371 -0.129491 -0.128726 -0.135707 -0.136409 -0.016997 -0.002100 0.001182 -0.007565 0.001420 -0.013006 -0.014028 0.00000 6.78927282e-01 3.55136347e-01 -2.98289838e-02 3.77678830e+02 1.09070637e+01 2.79465225e+02 -3.44682019e+00 -1.55038351e+00 1.35172046e+02 -4.3374 -0.0004 -0.0002 0.0007 4.2351 6.1246 40.7737 42.3895 62.3485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7649 42.3890 62.3469 68.6124 76.5144 85.9804 162.8022 184.2154 208.8262 249.5620 257.7462 279.1349 309.3785 322.2646 404.5312 410.2837 422.3192 442.2598 457.1518 495.5310 543.2169 563.6918 595.8731 602.1726 614.6434 618.4506 630.5286 673.0584 690.5446 704.2425 706.6482 736.8017 747.1201 762.4159 765.2430 784.7750 808.7963 848.5815 854.9304 857.0829 859.8561 880.7938 903.2527 930.0424 933.4841 938.5423 949.1626 979.7594 982.2849 984.2665 987.9040 988.8427 997.7320 998.2818 1021.3677 1025.3011 1029.0211 1058.4490 1072.5296 1084.3484 1086.6117 1118.0625 1166.4900 1172.5951 1173.1682 1177.7801 1191.0345 1193.5288 1202.1550 1228.2767 1280.9432 1299.8149 1318.8568 1325.2426 1339.5175 1370.5630 1374.9889 1399.6218 1431.7254 1432.2787 1445.5332 1453.5923 1476.7269 1480.7037 1521.9839 1566.1510 1576.4810 1581.6516 1587.5574 1602.9919 1606.8307 1610.5952 3121.9688 3124.9389 3125.2505 3132.3266 3132.7650 3134.8374 3144.8258 3145.2123 3152.6685 3153.3143 3153.7116 3166.1482 3166.4151 3169.6341 3174.2242 3207.7371 4.6420 4.2608 4.4403 4.6319 4.6316 3.9556 4.7461 5.3305 4.2835 4.3664 4.7177 5.8325 4.3223 4.5269 2.8499 2.8858 2.9355 4.2624 3.8291 3.7731 6.7479 3.1985 4.8968 5.7791 6.4058 5.9550 5.4176 6.1312 3.5166 1.7534 1.5571 4.9269 2.2661 1.5317 1.7787 2.1038 1.8639 4.6302 2.4650 1.6147 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