Gaussian 09 GINC-KIMIK2034 CBGUSER 000178941 EM64L-G09RevD.01 12-Sep-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 204.18189999999993 0 1 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8657.inp" -scrdir="/scratch/" chk=000178941.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178941 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 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 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 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 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 3 5 4 8 6 10 7 9 11 12 7 18 19 13 20 14 21 22 23 24 15 25 16 26 14 27 28 17 29 17 30 31 1.4043 1.3951 1.4571 1.4153 1.4044 1.3917 1.4962 1.4045 1.4044 1.3899 1.3898 1.3951 1.0869 1.088 1.3952 1.0869 1.3952 1.088 1.0948 1.0962 1.0948 1.3948 1.0873 1.3949 1.0872 1.3917 1.0862 1.0861 1.3947 1.0861 1.3949 1.0861 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 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 2 2 3 1 1 4 1 1 6 2 2 7 1 1 11 3 3 7 4 4 6 2 2 13 4 4 14 3 3 3 22 22 23 5 5 15 5 5 16 8 8 14 9 9 13 11 11 17 12 12 17 15 15 16 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 5 4 8 8 6 10 10 7 9 9 11 12 12 7 18 18 6 19 19 13 20 20 14 21 21 22 23 24 23 24 24 15 25 25 16 26 26 14 27 27 13 28 28 17 29 29 17 30 30 16 31 31 120.6771 121.3094 118.0135 119.2809 121.4441 119.275 120.048 121.8743 118.0777 119.2705 119.2776 121.4519 119.6297 119.648 120.7223 120.0488 121.0943 118.8569 120.6746 120.5181 118.8073 120.6801 122.3812 116.9386 120.6767 120.5343 118.789 110.9537 111.6312 110.9551 106.6969 109.7288 106.6987 119.6422 121.2073 119.1504 119.6355 121.212 119.1525 120.0389 119.9772 119.984 120.0517 119.9446 120.0037 119.9982 120.0041 119.9978 119.9956 120.0132 119.9913 120.0063 119.9988 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 8 8 1 1 4 4 1 1 10 10 1 1 1 6 6 6 2 2 9 9 2 2 7 7 1 1 12 12 1 1 11 11 3 3 18 18 2 2 20 20 4 4 21 21 5 5 25 25 5 5 26 26 8 8 27 27 11 11 29 29 12 12 30 30 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 8 4 8 6 10 6 10 11 12 11 12 7 9 7 9 13 20 13 20 7 18 7 18 22 23 24 22 23 24 6 19 6 19 14 21 14 21 15 25 15 25 16 26 16 26 4 19 4 19 14 27 14 27 13 28 13 28 17 29 17 29 17 30 17 30 9 28 9 28 16 31 16 31 15 31 15 31 -0.0003 -179.9951 -179.9811 0.0241 -0.0047 -179.9861 179.9767 -0.0047 89.9962 -90.0245 -89.9851 89.9941 0.0098 179.9953 -179.9953 -0.0098 179.9951 0.0052 0.0003 -179.9896 0.0001 -179.9928 179.9822 -0.0107 61.1512 -179.9792 -61.1063 -118.8305 0.0391 118.912 -0.0145 179.9959 -179.9998 0.0107 0.0145 -179.9959 179.9998 -0.0107 179.99 -0.0196 0.011 -179.9986 -179.9821 0.0104 -0.0031 179.9893 0.0096 179.9994 -179.9973 -0.0076 0.0047 -179.9974 179.9951 -0.007 -0.0096 179.9916 -179.9994 0.0019 -0.0138 179.9978 179.9956 0.0072 -0.002 179.9965 -179.9946 0.0039 -0.0001 179.9986 -179.998 0.0007 0.0088 -179.9968 179.9972 -0.0084 -0.0009 -179.9953 -179.9994 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7925 LenP2D= 26812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.28D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00817 0.01333 0.01620 0.01861 0.01939 0.01983 0.01998 0.02001 0.02085 0.02090 0.02092 0.02093 0.02097 0.02156 0.02157 0.02158 0.02159 0.02163 0.02166 0.02168 0.02170 0.02178 0.02180 0.02189 0.02193 0.02220 0.07079 0.07176 0.12264 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16091 0.16304 0.21997 0.22000 0.22010 0.22434 0.22766 0.23563 0.24389 0.24473 0.24941 0.25000 0.25093 0.25297 0.32959 0.34137 0.34266 0.34309 0.35045 0.35052 0.35135 0.35152 0.35175 0.35211 0.35261 0.35268 0.35268 0.35276 0.35386 0.37553 0.38533 0.40397 0.41484 0.42020 0.42287 0.42863 0.43744 0.45401 0.45676 0.45801 0.45901 0.46312 0.46487 0.46697 0.46964 0.47215 0.50092 RFO step: Lambda=-6.96823263D-07. 1 2 0.00051323 0.00000016 0.00000041 0.00000040 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 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 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 2.73115 2.66614 2.84268 2.74180 2.71555 2.71185 2.87328 2.70471 2.71015 2.68287 2.68286 2.63440 2.07216 2.07250 2.63990 2.06902 2.63789 2.07291 2.08942 2.08500 2.08941 2.67144 2.07165 2.67144 2.07165 2.70434 2.07081 2.07052 2.67268 2.07122 2.67268 2.07122 2.07093 2.09970 2.08968 2.09380 2.08646 2.13319 2.06353 2.07987 2.11922 2.08410 2.07448 2.08480 2.12390 2.10664 2.10668 2.06985 2.12309 2.06765 2.09245 2.10277 2.07857 2.10184 2.11249 2.07516 2.09554 2.10985 2.07183 2.10150 1.94631 1.93791 1.94634 1.88697 1.85591 1.88700 2.10762 2.08006 2.09549 2.10762 2.08007 2.09548 2.10362 2.09265 2.08691 2.09206 2.10025 2.09088 2.09736 2.09057 2.09525 2.09736 2.09057 2.09525 2.08654 2.09832 2.09832 0.00000 -3.14158 -3.14156 0.00004 0.00000 -3.14153 3.14156 0.00003 1.57339 -1.57358 -1.56817 1.56804 0.00001 3.14159 3.14159 -0.00001 3.14158 0.00000 0.00000 -3.14158 0.00000 -3.14159 3.14153 -0.00006 1.03646 -3.14111 -1.03546 -2.10507 0.00054 2.10620 -0.00001 3.14159 3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.13285 -0.01453 -0.00348 3.13233 -3.13284 0.01452 0.00349 -3.13233 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00013 3.14028 -3.13563 0.00452 -0.00015 -3.14028 3.13563 -0.00451 0.00000 3.14159 3.14159 -0.00001 0.00327 -3.14036 -3.13688 0.00267 -0.00326 3.14037 3.13688 -0.00268 -0.00002 0.00000 -0.00013 -0.00031 0.00006 0.00014 -0.00006 0.00009 0.00011 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00009 0.00007 0.00007 0.00009 -0.00016 0.00011 0.00005 -0.00016 -0.00002 -0.00003 0.00005 -0.00012 0.00003 0.00009 -0.00003 -0.00002 0.00005 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00004 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00009 -0.00010 -0.00001 0.00010 -0.00009 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00021 -0.00013 -0.00021 0.00013 0.00016 0.00003 -0.00004 0.00000 -0.00005 -0.00005 -0.00014 -0.00009 -0.00002 -0.00014 -0.00008 -0.00018 -0.00002 -0.00003 -0.00028 -0.00003 -0.00001 -0.00008 -0.00001 -0.00008 0.00007 -0.00008 -0.00009 -0.00010 -0.00007 -0.00010 -0.00007 -0.00007 -0.00002 0.00009 -0.00007 -0.00005 0.00010 -0.00004 0.00002 0.00004 -0.00006 0.00015 0.00011 -0.00026 0.00001 0.00001 -0.00002 0.00000 -0.00020 0.00020 -0.00009 -0.00014 0.00023 -0.00005 -0.00018 0.00023 -0.00007 -0.00010 0.00017 0.00005 0.00017 0.00005 -0.00012 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0.00000 0.00022 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00026 0.00002 0.00005 0.00007 0.00004 0.00007 0.00004 0.00000 -0.00019 -0.00009 0.00028 0.00004 -0.00036 0.00032 0.00035 0.00032 -0.00066 0.00029 0.00008 -0.00036 -0.00010 -0.00011 0.00021 -0.00044 0.00004 0.00039 -0.00005 -0.00012 0.00016 -0.00028 0.00017 0.00011 -0.00020 0.00005 0.00015 0.00003 -0.00002 0.00004 -0.00021 0.00038 -0.00021 -0.00011 0.00021 -0.00010 -0.00011 0.00021 -0.00010 0.00008 0.00042 -0.00051 -0.00001 0.00052 -0.00051 -0.00009 0.00008 0.00000 -0.00009 0.00008 0.00000 0.00017 -0.00009 -0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00029 0.00034 -0.00030 0.00033 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00027 0.00001 -0.00025 0.00023 -0.00003 -0.00029 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00009 0.00043 -0.00071 -0.00018 0.00008 -0.00042 0.00069 0.00019 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00025 0.00031 -0.00026 0.00030 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00026 0.00000 -0.00026 0.00023 -0.00003 -0.00029 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00006 0.00049 -0.00049 -0.00006 -0.00007 -0.00049 0.00048 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00039 0.00015 -0.00005 -0.00029 -0.00036 -0.00014 0.00006 0.00028 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00036 -0.00002 -0.00011 0.00025 0.00035 0.00003 0.00012 2.73112 2.66607 2.84232 2.74091 2.71576 2.71229 2.87308 2.70498 2.71044 2.68285 2.68284 2.63433 2.07208 2.07240 2.63974 2.06900 2.63777 2.07282 2.08939 2.08494 2.08938 2.67140 2.07158 2.67140 2.07158 2.70467 2.07075 2.07048 2.67266 2.07119 2.67265 2.07119 2.07085 2.09949 2.08968 2.09401 2.08645 2.13292 2.06381 2.08023 2.11959 2.08337 2.07491 2.08499 2.12328 2.10656 2.10657 2.07004 2.12265 2.06749 2.09304 2.10263 2.07832 2.10224 2.11217 2.07514 2.09587 2.10959 2.07178 2.10182 1.94639 1.93806 1.94642 1.88664 1.85624 1.88667 2.10751 2.08018 2.09549 2.10751 2.08018 2.09549 2.10373 2.09332 2.08613 2.09208 2.10097 2.09014 2.09731 2.09069 2.09518 2.09731 2.09069 2.09518 2.08668 2.09825 2.09825 0.00000 -3.14159 -3.14157 0.00002 0.00001 -3.14155 3.14158 0.00002 1.57314 -1.57327 -1.56843 1.56835 -0.00001 -3.14159 3.14158 0.00000 -3.14159 -0.00001 0.00001 3.14159 -0.00001 3.14158 3.14155 -0.00004 1.03672 -3.14112 -1.03572 -2.10484 0.00051 2.10591 0.00000 -3.14158 3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00001 3.13290 -0.01403 -0.00397 3.13228 -3.13291 0.01404 0.00397 -3.13227 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00052 3.14043 -3.13568 0.00423 -0.00051 -3.14043 3.13568 -0.00423 0.00000 3.14159 3.14159 0.00000 0.00300 -3.14072 -3.13690 0.00256 -0.00301 3.14072 3.13690 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000047 0.002102 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.052837e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 3 5 4 8 6 10 7 9 11 12 7 18 19 13 20 14 21 22 23 24 15 25 16 26 14 27 28 17 29 17 30 31 1.4453 1.4109 1.5043 1.4509 1.437 1.435 1.5205 1.4313 1.4341 1.4197 1.4197 1.3941 1.0965 1.0967 1.397 1.0949 1.3959 1.0969 1.1057 1.1033 1.1057 1.4137 1.0963 1.4137 1.0963 1.4311 1.0958 1.0957 1.4143 1.096 1.4143 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 3 1 1 4 1 1 6 2 2 7 1 1 11 3 3 7 4 4 6 2 2 13 4 4 14 3 3 3 22 22 23 5 5 15 5 5 16 8 8 14 9 9 13 11 11 17 12 12 17 15 15 16 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 5 4 8 8 6 10 10 7 9 9 11 12 12 7 18 18 6 19 19 13 20 20 14 21 21 22 23 24 23 24 24 15 25 25 16 26 26 14 27 27 13 28 28 17 29 29 17 30 30 16 31 31 120.3042 119.7297 119.9661 119.5453 122.2229 118.2318 119.1676 121.4226 119.4099 118.859 119.4505 121.6905 120.7018 120.7039 118.5935 121.6439 118.4676 119.8886 120.48 119.0934 120.4265 121.0368 118.8978 120.0654 120.8858 118.7074 120.4069 111.5156 111.0342 111.5169 108.1153 106.3361 108.1169 120.7579 119.1788 120.0625 120.7578 119.1791 120.0623 120.5287 119.8999 119.5713 119.8665 120.3352 119.7983 120.1699 119.7809 120.0492 120.1701 119.7807 120.0491 119.5501 120.2249 120.2248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 8 8 1 1 4 4 1 1 10 10 1 1 1 6 6 6 2 2 9 9 2 2 7 7 1 1 12 12 1 1 11 11 3 3 18 18 2 2 20 20 4 4 21 21 5 5 25 25 5 5 26 26 8 8 27 27 11 11 29 29 12 12 30 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 8 4 8 6 10 6 10 11 12 11 12 7 9 7 9 13 20 13 20 7 18 7 18 22 23 24 22 23 24 6 19 6 19 14 21 14 21 15 25 15 25 16 26 16 26 4 19 4 19 14 27 14 27 13 28 13 28 17 29 17 29 17 30 17 30 9 28 9 28 16 31 16 31 15 31 15 0.0 -179.9994 -179.9984 0.0022 -0.0001 -179.9967 179.9983 0.0017 90.1487 -90.1594 -89.8496 89.8423 0.0003 -180.0001 179.9997 -0.0007 -180.0008 0.0001 -0.0002 180.0007 -0.0002 180.0001 179.9965 -0.0033 59.385 -179.9726 -59.3273 -120.6116 0.0308 120.6761 -0.0005 -180.0002 179.9999 0.0001 0.0011 -179.9997 -179.9993 -0.0001 179.4988 -0.8323 -0.1995 179.4694 -179.4983 0.8322 0.2 -179.4695 0.0005 -179.9998 -179.9998 -0.0001 0.0006 180.0007 -180.0003 -0.0002 -0.0007 -180.0006 -179.9999 0.0002 0.0074 179.9249 -179.6585 0.259 -0.0084 -179.925 179.6581 -0.2585 -0.0001 179.9997 179.9997 -0.0004 0.1871 -179.9296 -179.7302 0.1531 -0.1866 179.9301 179.7298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.404300 0.000000 1.395077 2.432564 0.000000 2.432950 1.415293 2.808488 0.000000 1.457133 2.494394 2.445203 3.780363 0.000000 2.414035 2.808430 1.391736 2.432712 3.730105 0.000000 2.788844 2.433016 2.414027 1.404526 4.245374 1.395055 0.000000 2.449942 1.404436 3.723676 2.432994 2.894538 4.212795 3.712291 0.000000 3.712113 2.432961 4.212777 1.404360 4.927299 3.723797 2.450165 2.788855 0.000000 2.527664 3.815940 1.496153 4.304103 2.869561 2.476995 3.768032 4.977603 5.708463 0.000000 2.461221 3.340523 3.288330 4.601206 1.389898 4.545111 5.077939 3.526019 5.671037 3.469343 0.000000 2.461363 3.340916 3.288575 4.601801 1.389798 4.545654 5.078662 3.526196 5.671732 3.469502 2.416000 0.000000 3.723822 2.432854 4.865362 2.808639 4.289766 5.060587 4.213093 1.395232 2.414175 6.225354 4.845079 4.845357 0.000000 4.212756 2.808526 5.060415 2.432707 5.131850 4.865362 3.723968 2.414059 1.395187 6.530788 5.772248 5.772768 1.391736 0.000000 3.739700 4.595981 4.535214 5.922886 2.407241 5.856017 6.441109 4.539127 6.935867 4.438126 1.394777 2.789801 5.806278 6.887435 0.000000 3.739862 4.596390 4.535424 5.923479 2.407201 5.856498 6.441781 4.539414 6.936590 4.438210 2.789684 1.394925 5.806680 6.888044 2.416000 0.000000 4.236659 5.109453 5.044384 6.483697 2.779525 6.411884 7.024432 4.968933 7.488907 4.850426 2.415767 2.416033 6.231716 7.382402 1.394737 1.394932 0.000000 3.406392 3.895188 2.163502 3.408032 4.607403 1.086905 2.142694 5.299463 4.590507 2.685630 5.356974 5.357557 6.116408 5.823247 6.618486 6.618999 7.166602 0.000000 3.876674 3.425542 3.391435 2.169903 5.332891 2.143068 1.088014 4.598695 2.702408 4.619753 6.139535 6.140339 4.863593 4.092013 7.511751 7.512515 8.111567 2.443898 0.000000 2.733497 2.188327 4.122354 3.436250 2.587152 4.888413 4.615666 1.086892 3.874599 5.150848 3.043233 3.042944 2.121799 3.376973 3.796366 3.796276 4.121602 5.963312 5.570917 0.000000 4.598632 3.425542 4.863475 2.169889 5.900530 4.092062 2.702603 3.876635 1.087969 6.331481 6.647766 6.648550 3.391391 2.142951 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AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445262 0.000000 1.410861 2.477316 0.000000 2.502386 1.450900 2.872965 0.000000 1.504283 2.551067 2.524590 3.878944 0.000000 2.454260 2.839525 1.435049 2.452777 3.837113 0.000000 2.854391 2.481580 2.470205 1.431269 4.358672 1.394065 0.000000 2.523604 1.437006 3.803873 2.478433 2.958869 4.275934 3.782723 0.000000 3.809237 2.491592 4.306973 1.434147 5.042625 3.771900 2.502388 2.835843 0.000000 2.557174 3.883277 1.520476 4.392836 2.954931 2.552280 3.846134 5.080746 5.826970 0.000000 2.541505 3.428021 3.403489 4.732111 1.419712 4.691896 5.228026 3.609277 5.814696 3.588538 0.000000 2.541528 3.428129 3.403459 4.732220 1.419708 4.691906 5.228096 3.609420 5.814840 3.588468 2.441400 0.000000 3.798325 2.467097 4.944321 2.844766 4.355795 5.113977 4.275887 1.396973 2.446658 6.327364 4.928801 4.928959 0.000000 4.309867 2.864821 5.153001 2.461839 5.236986 4.914613 3.776411 2.455719 1.395912 6.648363 5.900898 5.901059 1.431077 0.000000 3.842330 4.701978 4.674868 6.070592 2.463096 6.028417 6.611086 4.636895 7.092343 4.589264 1.413667 2.822322 5.900990 7.028152 0.000000 3.842343 4.702059 4.674842 6.070679 2.463091 6.028422 6.611140 4.637011 7.092464 4.589202 2.822318 1.413667 5.901128 7.028292 2.444103 0.000000 4.354770 5.229573 5.200014 6.645138 2.850515 6.600842 7.209121 5.079114 7.657383 5.019021 2.451203 2.451204 6.337046 7.534521 1.414321 1.414319 0.000000 3.437999 3.935988 2.182180 3.446846 4.704537 1.096542 2.160861 5.372474 4.660087 2.728296 5.494918 5.494904 6.185146 5.891005 6.783605 6.783590 7.348173 0.000000 3.951097 3.474183 3.464138 2.185820 5.455374 2.166743 1.096718 4.660801 2.730529 4.718759 6.299612 6.299689 4.913474 4.120840 7.691538 7.691600 8.305796 2.495907 0.000000 2.749453 2.187323 4.152476 3.469716 2.579180 4.919180 4.663669 1.094878 3.930709 5.199690 3.055691 3.055814 2.163985 3.448980 3.836189 3.836293 4.177832 5.998583 5.618305 0.000000 4.683512 3.479284 4.938196 2.184340 6.012723 4.112919 2.724963 3.932759 1.096935 6.429548 6.791562 6.791703 3.446575 2.168376 8.106571 8.106691 8.695527 4.816162 2.492650 5.027632 0.000000 2.886169 4.251119 2.183462 4.917929 2.924846 3.294072 4.507336 5.309330 6.327104 1.105675 3.096860 3.729949 6.603132 7.045307 3.990046 4.499685 4.613079 3.504349 5.405816 5.289918 6.989181 0.000000 3.467424 4.652966 2.175652 4.877120 4.045356 2.630418 4.023567 5.956708 6.286955 1.103336 4.641384 4.641046 7.119956 7.266220 5.632777 5.632491 6.071320 2.339665 4.699207 6.188436 6.731590 1.788433 0.000000 2.885812 4.250920 2.183471 4.918014 2.924067 3.294457 4.507664 5.308970 6.327199 1.105666 3.729075 3.096073 6.602869 7.045241 4.498718 3.989146 4.612095 3.504942 5.406268 5.289371 6.989407 1.769951 1.788445 0.000000 2.742966 3.463927 3.449789 4.587409 2.176002 4.555457 5.025622 3.740147 5.626145 3.745166 1.096271 3.433998 4.943476 5.778529 2.180127 3.918571 3.444388 5.325840 6.033526 3.391616 6.539262 3.127651 4.682450 4.177945 0.000000 2.743011 3.464126 3.449742 4.587618 2.176002 4.555483 5.025759 3.740399 5.626417 3.745051 3.434001 1.096272 4.943763 5.778827 3.918576 2.180125 3.444387 5.325821 6.033677 3.391819 6.539530 4.178702 4.681859 3.127115 4.337897 0.000000 4.683864 3.458672 5.920257 3.940562 4.987649 6.184748 5.371710 2.163002 3.434259 7.239794 5.424785 5.424943 1.095827 2.190129 6.202137 6.202282 6.561732 7.263444 5.991798 2.491751 4.346606 7.448668 8.089820 7.448322 5.489916 5.490198 0.000000 5.405523 3.960424 6.223898 3.456682 6.303030 5.892201 4.665963 3.442452 2.166565 7.727538 6.922965 6.923133 2.192465 1.095673 8.004964 8.005115 8.500124 6.818347 4.826810 4.346357 2.504490 8.128358 8.313697 8.128317 6.772780 6.773092 2.516369 0.000000 4.717065 5.511578 5.486794 6.833588 3.452390 6.793523 7.368584 5.388696 7.805165 5.340177 2.176908 3.918349 6.568230 7.698716 1.096044 3.439125 2.180385 7.510528 8.422665 4.589530 8.804987 4.580421 6.321390 5.354129 2.507230 5.014595 6.797631 8.634556 0.000000 4.717085 5.511700 5.486756 6.833725 3.452384 6.793533 7.368671 5.388871 7.805359 5.340086 3.918345 2.176907 6.568447 7.698939 3.439125 1.096044 2.180383 7.510505 8.422766 4.589681 8.805184 5.355081 6.320940 4.579611 5.014590 2.507224 6.797862 8.634802 4.347718 0.000000 5.450651 6.299877 6.269548 7.725134 3.946401 7.680069 8.304989 6.056432 8.702472 5.986382 3.445034 3.445034 7.255117 8.507867 2.182140 2.182137 1.095887 8.400291 9.401655 5.092954 9.752599 5.521886 7.004078 5.520906 4.350786 4.350783 7.374399 9.438863 2.514824 2.514820 0.000000 0.7948427 0.3635807 0.2744467 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7889 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -655.046760961275 -655.155523470444 -0.108762509169 -655.304176424929 -0.148652954486 -655.301477690191 0.002698734739 -655.306120454758 -0.004642764567 -655.306712761758 -0.000592307000 -655.306729942849 -0.000017181091 -655.306733964731 -0.000004021882 -655.306901193351 -0.000167228620 -655.306901624251 -0.000000430900 -655.306901475742 0.000000148509 -655.306901741159 -0.000000265417 -655.306901750196 -0.000000009037 -655.306901750760 -0.000000000564 -655.306901750915 -0.000000000155 -655.306901750936 -0.000000000021 -655.306901751 16 6.529689658752e+02 -3.696038062146e+03 1.300416079732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24542447e-01 -1.04225421e-01 2.05032497e-04 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 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 0.002274381 -0.019696091 -0.000007897 0.007191481 0.004573556 -0.000018604 0.015910078 -0.003412749 0.000009783 -0.011465157 -0.004317249 0.000035158 -0.009096457 0.000838442 0.000065204 -0.033377345 -0.001145398 0.000012137 -0.000407390 -0.022377162 -0.000019904 -0.002834545 0.027960534 -0.000012201 -0.016550756 0.015955995 -0.000017718 0.004131012 -0.007105643 -0.000019293 0.006274307 0.002412788 0.014412993 0.006476219 0.002462908 -0.014409411 0.022127878 0.007584976 -0.000002791 -0.024254892 -0.011002715 0.000014020 0.006004563 0.002159547 0.010431959 0.005982520 0.002167878 -0.010279070 0.012895067 0.005222488 -0.000148186 0.001695302 -0.006018044 -0.000001374 -0.006549175 0.000188814 0.000005424 0.007224310 -0.003129343 0.000004406 -0.004318484 -0.004690811 0.000003622 0.008008446 0.001994744 0.002286956 -0.003329902 -0.004496264 -0.000002871 0.008007015 0.001991891 -0.002274245 -0.005231545 -0.001655021 0.003331707 -0.005257208 -0.001658405 -0.003394011 0.001198839 0.006359018 -0.000003036 -0.005717976 0.003515396 0.000002549 0.003289693 0.001372786 0.005853332 0.003283991 0.001366702 -0.005857463 0.006415730 0.002576434 -0.000001176 0.033377345 0.008610402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.321819978011 -655.321835399800 -0.000015421789 -655.321834756315 0.000000643485 -655.321836028456 -0.000001272141 -655.321836084463 -0.000000056007 -655.321836087649 -0.000000003187 -655.321836088363 -0.000000000714 -655.321836088389 -0.000000000026 -655.321836088375 0.000000000015 -655.321836088 9 6.517564809755e+02 -3.653425703280e+03 1.279817349553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -9.916508 -9.914500 -9.913569 -9.911748 -9.910530 -9.908380 -9.908278 -9.907848 -9.906197 -9.906184 -9.902776 -9.902507 -9.902365 -9.902154 -9.901612 -9.898741 -9.887147 -0.796444 -0.775367 -0.746720 -0.710926 -0.684419 -0.674677 -0.672093 -0.646244 -0.615211 -0.563358 -0.549107 -0.545417 -0.535158 -0.514514 -0.469454 -0.454239 -0.443303 -0.429589 -0.407232 -0.404590 -0.394177 -0.384222 -0.373738 -0.371654 -0.368365 -0.365555 -0.347618 -0.337382 -0.337211 -0.323379 -0.320847 -0.308517 -0.303162 -0.292897 -0.279219 -0.279013 -0.247932 -0.227360 -0.222998 -0.214377 -0.187721 -0.066999 -0.041850 -0.039705 -0.033149 -0.005575 0.051978 0.087036 0.093250 0.105448 0.111185 0.114288 0.128151 0.128330 0.132041 0.136029 0.142522 0.143204 0.144295 0.158574 0.160367 0.166054 0.174203 0.176341 0.195642 0.205126 0.214167 0.216912 0.226510 0.231552 0.234989 0.243070 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15.953952 15.955250 15.953363 15.953286 15.953012 15.956060 15.955554 15.956424 15.954279 15.955240 15.954973 15.953822 15.954962 15.955753 15.954669 15.953922 15.955475 1.469823 1.488258 1.500944 1.563431 1.549425 1.606783 1.636037 1.631175 1.523245 1.515337 1.432075 1.449334 1.532853 1.392975 1.055653 1.200766 1.302733 1.294351 1.356145 1.314482 1.217095 1.278031 1.170476 1.342729 1.282528 0.984075 1.337605 1.250174 0.945973 1.156236 1.179402 1.380474 1.332071 1.506685 1.035323 1.515767 1.136841 1.134557 1.218248 1.183987 1.244143 1.392082 1.372633 1.442612 1.456132 1.440777 1.615765 1.313409 1.311161 1.205028 1.148598 1.186637 1.574042 1.126944 1.172327 1.105368 1.157680 1.229046 1.117183 1.360376 1.171841 1.219430 0.952157 1.268059 1.150416 1.411158 1.391011 0.881757 0.981157 1.203372 1.174924 1.218366 1.227550 1.188357 1.267305 1.212197 1.278904 1.617871 1.660780 1.341857 1.432623 1.299356 1.668331 1.492924 1.694131 1.646932 1.716671 1.976102 1.407360 1.962120 1.802340 1.539130 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.17432 0.81373 0.74676 0.47248 0.89501 0.91845 0.79090 -0.13902 -0.00962 0.24192 1.17436 0.81373 0.75114 0.49039 0.90906 0.92058 0.77192 -0.16741 -0.06264 0.22928 1.17442 0.81387 0.75362 0.43528 0.90440 0.91022 0.75565 -0.07005 -0.19385 0.21679 1.17435 0.81380 0.75421 0.44405 0.91415 0.92306 0.77173 -0.30520 -0.11527 0.20769 1.17437 0.81382 0.74928 0.49908 0.88674 0.78892 0.91741 -0.09946 0.18062 -0.16683 1.17439 0.81401 0.75144 0.54697 0.91316 0.93657 0.76229 0.08288 0.20223 0.25908 1.17437 0.81397 0.75148 0.57002 0.94041 0.91614 0.75887 0.20761 0.09063 0.24899 1.17437 0.81394 0.75272 0.56307 0.94881 0.91225 0.75352 0.15334 0.06132 0.24098 1.17438 0.81399 0.75191 0.55808 0.92634 0.92751 0.75849 0.15100 0.12556 0.25460 1.17418 0.81425 0.72110 0.74390 0.90329 0.90284 0.92741 0.20572 0.20743 0.23366 1.17440 0.81399 0.75205 0.55441 0.89640 0.78107 0.92932 0.08116 0.22225 0.18443 1.17440 0.81399 0.75205 0.55440 0.89639 0.78107 0.92932 0.08114 0.22226 0.18445 1.17441 0.81412 0.75383 0.53199 0.91209 0.93994 0.75324 -0.03477 0.15880 0.25386 1.17441 0.81414 0.75333 0.53539 0.92367 0.92701 0.75555 0.08174 0.03353 0.24904 1.17442 0.81414 0.75533 0.52320 0.89417 0.77601 0.93191 0.05273 0.21458 0.08781 1.17442 0.81414 0.75533 0.52320 0.89417 0.77601 0.93191 0.05276 0.21457 0.08779 1.17442 0.81417 0.75459 0.53875 0.91138 0.78118 0.90934 0.15563 0.23259 -0.02774 0.51680 0.25144 0.51578 0.24843 0.51463 0.23071 0.51617 0.24584 0.50792 0.24696 0.51280 0.26298 0.50793 0.24694 0.51526 0.23622 0.51526 0.23622 0.51622 0.25834 0.51628 0.25723 0.51599 0.25727 0.51599 0.25727 0.51584 0.25637 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 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 0.095058 0.169576 0.299663 0.417429 0.256052 -0.443035 -0.472506 -0.374320 -0.441861 -0.833775 -0.389480 -0.389481 -0.257506 -0.247830 -0.224304 -0.224299 -0.244306 0.231759 0.235783 0.254669 0.237993 0.245118 0.224216 0.245129 0.248525 0.248528 0.225441 0.226489 0.226745 0.226745 0.227787 0.00000 2.31079996e-01 -1.04669762e-01 6.13185848e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5873 -0.2660 0.0002 0.6448 -87.7962 -92.5312 -99.0697 2.4585 0.0000 0.0002 5.3362 0.6011 -5.9373 2.4585 0.0000 0.0002 -18.0709 -1.7110 -0.0087 -19.4112 21.0149 -0.0063 24.5098 3.6884 -0.0042 0.0015 -3287.1475 -1502.5541 -345.9184 89.6654 -0.0484 -39.9090 -0.0092 -0.0409 -0.0117 -830.9794 -663.9538 -364.3610 0.0029 -0.0084 14.7805 0 -655.3218361 9.331E-9 1.021E-4 3.9673082,0.446925,-4.4142332,1.8278211,0.0000143,0.0001768 C01 [X(C17H14)] 0.23108 -0.1046698 0.0000613 @ 0.000159314 0.000117767 -0.000001201 -0.000423890 -0.000205205 -0.000000809 0.000160296 0.000215652 0.000002039 0.000561388 0.000180702 0.000001458 -0.000004490 -0.000057290 0.000003517 -0.000136164 -0.000243829 -0.000000475 -0.000098363 -0.000094618 -0.000000207 0.000081831 0.000071001 -0.000000992 -0.000171174 -0.000003608 -0.000001350 -0.000062752 0.000058531 -0.000000069 -0.000089445 0.000016941 0.000016947 -0.000089591 0.000016089 -0.000019656 0.000203816 0.000014821 0.000000097 -0.000170791 -0.000124524 0.000000565 0.000012063 -0.000011430 0.000021383 0.000011576 -0.000010147 -0.000023008 -0.000015448 0.000003652 0.000001113 0.000040402 0.000025237 -0.000000005 0.000021264 0.000035261 -0.000000121 -0.000014022 -0.000000056 0.000000326 0.000032205 -0.000003350 0.000000107 -0.000031368 -0.000041279 0.000012640 0.000050773 0.000001172 0.000000043 -0.000030622 -0.000041752 -0.000013441 0.000031897 0.000004762 -0.000015775 0.000031690 0.000004872 0.000016387 -0.000100715 -0.000015640 0.000000185 0.000060244 0.000056697 0.000000062 0.000005675 0.000010133 -0.000017441 0.000005752 0.000009886 0.000017594 -0.000031351 0.000009554 0.000000087 204.18189999999993 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178941 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17541.inp" -scrdir="/scratch/" chk=000178941-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 000178941 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 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 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 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 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| 0.000564 0.000102 0.003129 0.000858 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.045691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.5300120334 198 464 198 58 58 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 31 31 31 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 0 204.18189999999993 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445261 0.000000 1.410862 2.477316 0.000000 2.502386 1.450900 2.872965 0.000000 1.504284 2.551068 2.524590 3.878944 0.000000 2.454260 2.839525 1.435050 2.452777 3.837114 0.000000 2.854391 2.481581 2.470206 1.431270 4.358673 1.394065 0.000000 2.523604 1.437006 3.803873 2.478433 2.958869 4.275935 3.782724 0.000000 3.809236 2.491592 4.306973 1.434147 5.042625 3.771900 2.502388 2.835842 0.000000 2.557175 3.883277 1.520476 4.392836 2.954931 2.552280 3.846134 5.080746 5.826970 0.000000 2.541505 3.428020 3.403489 4.732110 1.419712 4.691896 5.228026 3.609277 5.814695 3.588538 0.000000 2.541528 3.428129 3.403459 4.732220 1.419708 4.691907 5.228097 3.609420 5.814840 3.588469 2.441400 0.000000 3.798325 2.467096 4.944321 2.844766 4.355795 5.113978 4.275887 1.396973 2.446658 6.327364 4.928800 4.928959 0.000000 4.309867 2.864821 5.153001 2.461840 5.236986 4.914613 3.776411 2.455719 1.395912 6.648363 5.900898 5.901059 1.431077 0.000000 3.842330 4.701978 4.674868 6.070592 2.463096 6.028418 6.611087 4.636895 7.092343 4.589265 1.413667 2.822321 5.900990 7.028153 0.000000 3.842344 4.702059 4.674842 6.070679 2.463092 6.028424 6.611142 4.637011 7.092464 4.589203 2.822318 1.413667 5.901128 7.028292 2.444103 0.000000 4.354771 5.229574 5.200014 6.645138 2.850515 6.600842 7.209122 5.079114 7.657382 5.019021 2.451204 2.451204 6.337046 7.534522 1.414321 1.414318 0.000000 3.437999 3.935987 2.182180 3.446845 4.704537 1.096541 2.160860 5.372473 4.660086 2.728296 5.494918 5.494905 6.185145 5.891004 6.783606 6.783591 7.348173 0.000000 3.951096 3.474182 3.464138 2.185819 5.455373 2.166742 1.096717 4.660800 2.730528 4.718759 6.299611 6.299689 4.913473 4.120840 7.691537 7.691600 8.305796 2.495907 0.000000 2.749453 2.187323 4.152477 3.469716 2.579181 4.919180 4.663670 1.094878 3.930708 5.199691 3.055691 3.055815 2.163984 3.448980 3.836189 3.836293 4.177832 5.998582 5.618304 0.000000 4.683511 3.479284 4.938196 2.184340 6.012723 4.112919 2.724963 3.932759 1.096935 6.429548 6.791561 6.791703 3.446575 2.168376 8.106570 8.106692 8.695527 4.816161 2.492649 5.027631 0.000000 2.886169 4.251119 2.183461 4.917929 2.924845 3.294072 4.507337 5.309330 6.327103 1.105675 3.096860 3.729949 6.603131 7.045308 3.990046 4.499685 4.613079 3.504350 5.405815 5.289918 6.989181 0.000000 3.467424 4.652966 2.175651 4.877119 4.045356 2.630418 4.023567 5.956708 6.286955 1.103336 4.641384 4.641046 7.119956 7.266220 5.632778 5.632492 6.071321 2.339665 4.699206 6.188436 6.731589 1.788434 0.000000 2.885812 4.250919 2.183470 4.918014 2.924067 3.294457 4.507664 5.308970 6.327198 1.105666 3.729074 3.096073 6.602868 7.045241 4.498718 3.989146 4.612095 3.504942 5.406267 5.289371 6.989406 1.769950 1.788445 0.000000 2.742966 3.463927 3.449790 4.587409 2.176002 4.555458 5.025623 3.740147 5.626145 3.745166 1.096270 3.433997 4.943475 5.778529 2.180126 3.918571 3.444388 5.325840 6.033526 3.391615 6.539262 3.127651 4.682451 4.177944 0.000000 2.743011 3.464126 3.449742 4.587617 2.176003 4.555484 5.025759 3.740398 5.626417 3.745051 3.434002 1.096272 4.943762 5.778827 3.918576 2.180126 3.444387 5.325821 6.033676 3.391819 6.539530 4.178702 4.681859 3.127115 4.337897 0.000000 4.683864 3.458672 5.920258 3.940563 4.987650 6.184749 5.371711 2.163003 3.434259 7.239795 5.424786 5.424943 1.095827 2.190129 6.202138 6.202283 6.561732 7.263444 5.991798 2.491751 4.346606 7.448669 8.089820 7.448322 5.489916 5.490198 0.000000 5.405522 3.960424 6.223898 3.456682 6.303030 5.892200 4.665962 3.442452 2.166565 7.727538 6.922964 6.923133 2.192465 1.095672 8.004964 8.005115 8.500124 6.818346 4.826810 4.346356 2.504489 8.128358 8.313697 8.128316 6.772780 6.773092 2.516369 0.000000 4.717066 5.511578 5.486794 6.833588 3.452390 6.793523 7.368585 5.388696 7.805165 5.340177 2.176909 3.918349 6.568229 7.698716 1.096044 3.439125 2.180386 7.510528 8.422664 4.589530 8.804987 4.580421 6.321390 5.354129 2.507229 5.014595 6.797631 8.634556 0.000000 4.717085 5.511700 5.486755 6.833724 3.452384 6.793533 7.368672 5.388871 7.805359 5.340086 3.918346 2.176907 6.568446 7.698940 3.439125 1.096044 2.180382 7.510505 8.422766 4.589681 8.805183 5.355080 6.320940 4.579611 5.014590 2.507224 6.797862 8.634802 4.347718 0.000000 5.450652 6.299877 6.269547 7.725133 3.946401 7.680069 8.304990 6.056432 8.702471 5.986382 3.445035 3.445034 7.255117 8.507868 2.182140 2.182136 1.095887 8.400291 9.401654 5.092955 9.752599 5.521886 7.004079 5.520906 4.350786 4.350783 7.374400 9.438863 2.514825 2.514820 0.000000 C17H14 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 0 204.18189999999993 AuxInfo=1/0/N:10,17,15,16,14,13,9,11,12,8,6,7,3,4,5,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:31C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3;s4s6;s2;s4;s3;s5;s5;s8;s9s13;s11;s12;s15s16;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7948427 0.3635806 0.2744467 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= 8515 NPrTT= 43764 LenC2= 7889 LenP2D= 26559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.51D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -655.088947399699 -655.185599498320 -0.096652098621 -655.316403153191 -0.130803654871 -655.311625534042 0.004777619150 -655.321020038864 -0.009394504822 -655.321684953833 -0.000664914969 -655.321710568504 -0.000025614671 -655.321717297971 -0.000006729467 -655.321827339661 -0.000110041690 -655.321827685076 -0.000000345415 -655.321827591671 0.000000093405 -655.321827859906 -0.000000268235 -655.321827873563 -0.000000013657 -655.321827874110 -0.000000000547 -655.321827874225 -0.000000000115 -655.321827874229 -0.000000000004 -655.321827874 16 6.517565247543e+02 -3.653425727826e+03 1.279817363164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023925. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.46D-15 1.04D-09 XBig12= 5.02D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.46D-15 1.04D-09 XBig12= 9.24D+01 1.85D+00. 93 vectors produced by pass 2 Test12= 8.46D-15 1.04D-09 XBig12= 7.02D-01 8.16D-02. 93 vectors produced by pass 3 Test12= 8.46D-15 1.04D-09 XBig12= 1.94D-04 1.59D-03. 67 vectors produced by pass 4 Test12= 8.46D-15 1.04D-09 XBig12= 5.45D-08 3.75D-05. 12 vectors produced by pass 5 Test12= 8.46D-15 1.04D-09 XBig12= 6.62D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 8.46D-15 1.04D-09 XBig12= 1.70D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.078 -1.616 194.689 -0.002 -0.002 113.997 434.279 0.816 409.348 -0.001 -0.006 223.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.100S 2017-09-12T18:37:27.000+02:00 -9.91651 -9.91450 -9.91357 -9.91175 -9.91053 -9.90838 -9.90828 -9.90785 -9.90620 -9.90618 -9.90278 -9.90251 -9.90236 -9.90215 -9.90161 -9.89874 -9.88715 -0.79644 -0.77537 -0.74672 -0.71093 -0.68442 -0.67468 -0.67209 -0.64624 -0.61521 -0.56336 -0.54911 -0.54542 -0.53516 -0.51451 -0.46945 -0.45424 -0.44330 -0.42959 -0.40723 -0.40459 -0.39418 -0.38422 -0.37374 -0.37165 -0.36837 -0.36556 -0.34762 -0.33738 -0.33721 -0.32338 -0.32085 -0.30852 -0.30316 -0.29290 -0.27922 -0.27901 -0.24793 -0.22736 -0.22300 -0.21438 -0.18772 -0.06700 -0.04185 -0.03970 -0.03315 -0.00558 0.05198 0.08704 0.09325 0.10545 0.11119 0.11429 0.12815 0.12833 0.13204 0.13603 0.14252 0.14321 0.14429 0.15857 0.16037 0.16605 0.17420 0.17634 0.19564 0.20512 0.21417 0.21691 0.22651 0.23155 0.23499 0.24307 0.25124 0.25770 0.26574 0.27127 0.27668 0.27817 0.29636 0.29964 0.31520 0.31642 0.33006 0.34271 0.34340 0.35103 0.35364 0.35848 0.36196 0.36480 0.37127 0.37483 0.38223 0.38969 0.40014 0.40035 0.40885 0.41024 0.41225 0.41732 0.42247 0.42625 0.42715 0.44901 0.45425 0.46093 0.46328 0.47455 0.48938 0.49403 0.50464 0.52111 0.53051 0.53483 0.54500 0.57195 0.58616 0.59499 0.61828 0.61894 0.62542 0.63488 0.63754 0.64890 0.66902 0.68240 0.69577 0.72215 0.74303 0.75261 0.76880 0.80639 0.86376 0.87949 0.88989 0.91398 0.92209 0.92949 0.93549 0.95875 0.98156 0.99116 1.01375 1.02484 1.03405 1.03553 1.09029 1.11252 1.11682 1.14154 1.16007 1.17000 1.19983 1.20451 1.21708 1.24237 1.24846 1.27861 1.31729 1.33777 1.33889 1.43584 1.48108 1.52572 22.26647 22.43505 22.48717 22.55254 22.56388 22.57690 22.60446 22.61424 22.65672 22.66930 22.67184 22.68759 22.71492 22.74551 22.77447 22.78372 22.82234 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 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 0.095016 0.169570 0.299706 0.417429 0.256078 -0.443032 -0.472507 -0.374313 -0.441862 -0.833782 -0.389490 -0.389490 -0.257506 -0.247828 -0.224307 -0.224301 -0.244314 0.231757 0.235783 0.254670 0.237994 0.245118 0.224217 0.245129 0.248528 0.248530 0.225440 0.226488 0.226745 0.226745 0.227789 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 C C C C C C C C C C C C C C C C C 0.095016 0.169570 0.299706 0.417429 0.256078 -0.211275 -0.236724 -0.119644 -0.203868 -0.119318 -0.140962 -0.140960 -0.032066 -0.021340 0.002438 0.002444 -0.016524 0.00000 -2.30399258e-01 1.06200997e-01 6.16332276e-05 2.35078250e+02 -1.61638527e+00 1.94688967e+02 -2.14408539e-03 -2.04326104e-03 1.13997325e+02 -31.5216 -5.0460 -0.0009 -0.0007 -0.0002 5.3784 6.2703 51.5452 66.2974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.9799 51.5409 66.2155 68.2633 113.6687 164.8281 217.9970 245.8790 252.1430 327.7524 341.3977 398.9158 417.6968 433.8827 451.7981 507.1462 520.5676 552.9132 572.6040 614.4956 618.4119 677.7871 678.6075 705.1077 714.4132 757.3992 768.8874 797.4338 822.6101 830.0028 857.1842 886.9008 898.4783 929.1857 958.6922 962.9049 975.6468 978.8473 988.2386 992.9454 996.0989 1015.4640 1027.8753 1036.3595 1041.0494 1075.6277 1117.9361 1160.6566 1171.4772 1172.4265 1185.1278 1215.3016 1236.4113 1262.2299 1276.9272 1306.9075 1352.2475 1366.2052 1397.6334 1399.9290 1411.1555 1427.8326 1427.9346 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