Gaussian 09 GINC-KIMIK2035 CBGUSER 000165319 EM64L-G09RevD.01 11-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 172.1418 2 1 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31935.inp" -scrdir="/scratch/" chk=000165319.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 000165319 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 14 3 4 7 8 10 13 14 5 9 15 6 16 17 6 18 19 20 21 22 23 24 25 26 27 10 11 28 12 29 13 30 31 32 33 34 1.5725 1.5518 1.5247 1.5237 1.3815 1.3816 1.4544 1.5311 1.5129 1.1005 1.5164 1.0956 1.0944 1.5143 1.0947 1.095 1.0939 1.0965 1.0933 1.0936 1.0945 1.094 1.0928 1.0941 1.3912 1.3908 1.0808 1.3905 1.0865 1.3909 1.0854 1.0831 1.0927 1.0931 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 10 13 1 1 1 5 5 9 1 1 1 6 6 16 3 3 3 6 6 18 4 4 4 5 5 20 1 1 1 22 22 23 1 1 1 25 25 26 3 3 10 2 2 9 9 9 12 11 11 13 2 2 12 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 8 7 8 8 13 14 14 5 9 15 9 15 15 6 16 17 16 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 28 28 12 29 29 13 30 30 12 31 31 32 33 34 33 34 34 105.165 113.1968 110.4637 109.0818 110.023 108.841 118.9833 120.5381 120.4786 102.9918 117.6663 104.993 117.1826 105.9432 106.9214 105.4178 108.0835 109.6692 110.8313 113.1416 109.5115 102.4784 112.1277 112.9422 112.067 109.0869 108.097 103.5002 112.0347 110.3432 112.4693 110.565 107.9233 108.8867 108.6955 108.0958 111.0962 109.8024 110.1949 108.5964 108.5071 108.3167 110.7441 110.2666 110.3391 120.1196 120.4303 119.4501 121.0783 114.3643 124.5553 119.9446 120.8176 119.2376 119.4765 120.3311 120.1923 121.0672 116.3759 122.5564 107.6319 108.8648 109.7857 110.7903 110.5236 109.2126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 13 13 14 14 10 10 14 14 10 10 10 13 13 13 1 1 1 9 9 9 15 15 15 1 1 5 5 15 15 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 10 10 9 9 29 29 11 11 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 9 15 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 28 9 28 12 31 12 31 32 33 34 32 33 34 6 18 19 6 18 19 6 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 4 20 21 4 20 21 4 20 21 2 28 2 28 12 29 12 29 13 30 13 30 2 31 2 31 20.0177 150.5824 -90.6916 -98.972 31.5927 150.3188 138.6892 -90.7461 27.98 7.3692 -111.193 129.477 129.077 10.5148 -108.8152 -111.5977 129.8401 10.5101 -66.3603 54.7961 174.399 176.9347 -61.9088 57.694 56.8781 178.0345 -62.3626 -58.0198 62.4254 -177.7793 57.6493 178.0945 -62.1102 177.1214 -62.4334 57.3619 0.0047 179.4983 -179.9638 -0.4702 -0.0077 179.7496 179.9609 -0.2819 -81.3047 38.84 158.3446 98.7272 -141.128 -21.6235 -40.0759 -160.4311 77.1406 -170.9323 68.7124 -53.7159 69.9246 -50.4306 -172.8589 -93.6801 86.2958 30.0017 -150.0223 148.6217 -31.4023 -32.4824 -153.8945 85.8313 84.2255 -37.1866 -157.4609 -152.322 86.2659 -34.0084 45.5448 166.6641 -72.6148 165.942 -72.9387 47.7824 -74.3913 46.728 167.4491 179.9739 0.534 -0.0023 -179.4422 -179.9734 0.1743 0.0028 -179.8496 -0.0056 -179.9166 179.849 -0.062 0.0082 -179.7338 179.9193 0.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7349 LenP2D= 24815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.08D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00045 0.00261 0.00368 0.00561 0.00663 0.01641 0.01702 0.01911 0.02084 0.02149 0.02190 0.02205 0.02215 0.02285 0.02372 0.02530 0.03663 0.04369 0.04417 0.04508 0.05028 0.05148 0.05349 0.05515 0.05611 0.05711 0.05794 0.05861 0.06025 0.06184 0.06820 0.06941 0.07010 0.07215 0.07651 0.07758 0.08989 0.10235 0.11978 0.14070 0.14622 0.15416 0.15671 0.15943 0.15998 0.16002 0.16012 0.16027 0.16038 0.16080 0.16188 0.16225 0.16483 0.16792 0.17118 0.20539 0.21579 0.22342 0.23507 0.24099 0.24339 0.26178 0.28176 0.28981 0.29512 0.29852 0.30209 0.31933 0.33685 0.34076 0.34141 0.34257 0.34287 0.34297 0.34314 0.34336 0.34349 0.34380 0.34432 0.34457 0.34528 0.34566 0.34636 0.34837 0.35210 0.35356 0.35702 0.35991 0.37894 0.43167 0.43422 0.47028 0.47303 0.49945 0.52090 RFO step: Lambda=-7.00390921D-09. 1 2 3 0.00145544 0.00000157 0.00000000 0.00000136 0.00000007 0.00000007 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 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 3.02532 2.98278 2.88150 2.88815 2.59802 2.60183 2.84365 2.91008 2.88544 2.08924 2.90871 2.08100 2.07928 2.91878 2.08318 2.09024 2.08105 2.08607 2.07940 2.07977 2.08077 2.08001 2.08145 2.08057 2.66844 2.68758 2.06309 2.66856 2.07059 2.64912 2.06470 2.06518 2.08237 2.07691 2.08113 1.81860 1.97324 1.92819 1.91015 1.93075 1.90192 2.11331 2.10139 2.06826 1.80780 2.01011 1.79679 2.06881 1.88158 1.87708 1.85526 1.86329 1.88801 1.95220 1.99655 1.90227 1.78981 1.93658 1.96493 1.96252 1.93002 1.88082 1.81026 1.93750 1.94660 1.96413 1.93292 1.87376 1.92062 1.91640 1.89154 1.93076 1.90422 1.89969 1.90974 1.91258 1.90292 1.92506 1.90966 1.90371 2.12725 2.10098 2.05170 2.11835 2.01923 2.14523 2.10169 2.10125 2.07991 2.08430 2.11972 2.07906 2.09680 2.04174 2.14453 1.90687 1.91699 1.90880 1.90830 1.91693 1.90594 0.39947 2.68642 -1.55933 -1.67298 0.61396 2.65140 2.47356 -1.52268 0.51476 0.06709 -2.01931 2.21893 2.18211 0.09571 -1.94923 -2.00525 2.19154 0.14659 -1.18388 0.94537 3.01837 3.08073 -1.07320 0.99980 0.96735 3.09660 -1.11358 -1.05130 1.06147 -3.13929 0.95326 3.06603 -1.13473 3.05400 -1.11642 0.96602 -0.00233 -3.11510 3.11583 0.00306 0.01096 3.13744 -3.10764 0.01885 -1.97510 0.11801 2.20941 1.14366 -3.04642 -0.95501 -0.71627 -2.81540 1.35818 -2.96782 1.21624 -0.89337 1.17993 -0.91919 -3.02880 -1.64605 1.58426 0.50808 -2.54480 2.64577 -0.40711 -0.50894 -2.62238 1.57205 1.51850 -0.59494 -2.68370 -2.59119 1.57856 -0.51019 0.76659 2.86202 -1.32376 2.84765 -1.34010 0.75731 -1.33221 0.76322 2.86063 -3.06946 0.04119 -0.01419 3.09646 3.07899 -0.03463 0.02235 -3.09126 -0.01440 -3.13975 3.09956 -0.02580 -0.00250 -3.12806 3.12324 -0.00233 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00065 -0.00065 -0.00066 -0.00062 -0.00062 -0.00062 -0.00003 -0.00015 -0.00003 -0.00015 0.00000 0.00013 0.00000 0.00012 0.00047 0.00047 0.00046 0.00048 0.00048 0.00046 0.00025 0.00020 0.00020 0.00035 0.00030 0.00029 0.00030 0.00025 0.00025 0.00013 -0.00006 0.00008 -0.00012 0.00012 -0.00007 -0.00071 -0.00069 -0.00072 -0.00079 -0.00077 -0.00080 -0.00078 -0.00076 -0.00079 0.00030 0.00025 0.00030 0.00032 0.00026 0.00032 0.00032 0.00027 0.00032 -0.00017 -0.00004 0.00003 0.00015 0.00020 0.00011 0.00001 -0.00008 -0.00004 -0.00008 0.00005 0.00002 0.00003 -0.00010 0.00007 -0.00007 0.00013 -0.00002 -0.00003 0.00004 -0.00007 0.00008 0.00003 0.00003 0.00000 -0.00001 -0.00014 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00006 0.00014 -0.00017 0.00003 -0.00005 -0.00001 0.00001 0.00005 -0.00005 0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00003 0.00005 -0.00015 0.00020 0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00009 0.00002 -0.00022 0.00001 0.00009 0.00006 0.00007 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00005 0.00009 -0.00001 -0.00138 -0.00138 -0.00141 -0.00152 -0.00153 -0.00155 -0.00148 -0.00149 -0.00151 0.00176 0.00201 0.00197 0.00197 0.00222 0.00218 0.00195 0.00220 0.00215 -0.00033 -0.00034 -0.00035 -0.00050 -0.00051 -0.00052 -0.00045 -0.00046 -0.00048 -0.00072 -0.00075 -0.00074 -0.00078 -0.00080 -0.00080 -0.00078 -0.00080 -0.00080 -0.00003 -0.00017 0.00015 0.00001 0.00003 0.00015 -0.00014 -0.00002 -0.00296 -0.00304 -0.00305 -0.00279 -0.00287 -0.00288 0.00050 0.00040 0.00039 0.00053 0.00043 0.00042 0.00054 0.00044 0.00043 0.00026 0.00009 0.00028 0.00011 0.00028 0.00010 -0.00149 -0.00144 -0.00149 -0.00167 -0.00162 -0.00167 -0.00160 -0.00154 -0.00160 0.00063 0.00054 0.00062 0.00067 0.00057 0.00065 0.00068 0.00058 0.00066 -0.00019 -0.00004 -0.00002 0.00013 0.00023 0.00013 0.00006 -0.00004 -0.00005 -0.00008 0.00004 0.00001 0.00001 -0.00012 0.00004 -0.00009 3.02545 2.98277 2.88148 2.88819 2.59795 2.60191 2.84368 2.91011 2.88544 2.08923 2.90857 2.08102 2.07928 2.91879 2.08318 2.09025 2.08105 2.08608 2.07941 2.07977 2.08077 2.08001 2.08146 2.08057 2.66849 2.68754 2.06310 2.66861 2.07059 2.64909 2.06470 2.06517 2.08233 2.07692 2.08114 1.81866 1.97337 1.92802 1.91018 1.93070 1.90191 2.11332 2.10143 2.06820 1.80785 2.01006 1.79680 2.06880 1.88158 1.87707 1.85515 1.86326 1.88806 1.95205 1.99675 1.90230 1.78982 1.93657 1.96492 1.96260 1.92993 1.88084 1.81004 1.93751 1.94669 1.96419 1.93299 1.87375 1.92065 1.91641 1.89152 1.93073 1.90423 1.89968 1.90975 1.91257 1.90293 1.92505 1.90967 1.90371 2.12727 2.10099 2.05169 2.11836 2.01924 2.14521 2.10170 2.10125 2.07990 2.08430 2.11969 2.07908 2.09678 2.04172 2.14458 1.90683 1.91699 1.90880 1.90826 1.91701 1.90593 0.39809 2.68503 -1.56074 -1.67450 0.61244 2.64985 2.47208 -1.52417 0.51325 0.06886 -2.01730 2.22090 2.18409 0.09793 -1.94706 -2.00330 2.19373 0.14874 -1.18420 0.94503 3.01802 3.08024 -1.07371 0.99928 0.96690 3.09614 -1.11406 -1.05203 1.06072 -3.14003 0.95248 3.06522 -1.13553 3.05322 -1.11722 0.96522 -0.00236 -3.11527 3.11598 0.00307 0.01099 3.13760 -3.10778 0.01882 -1.97806 0.11497 2.20636 1.14087 -3.04928 -0.95789 -0.71577 -2.81499 1.35857 -2.96729 1.21667 -0.89295 1.18047 -0.91875 -3.02837 -1.64579 1.58434 0.50836 -2.54469 2.64605 -0.40700 -0.51043 -2.62381 1.57056 1.51682 -0.59656 -2.68537 -2.59278 1.57702 -0.51179 0.76722 2.86256 -1.32314 2.84832 -1.33953 0.75796 -1.33153 0.76380 2.86129 -3.06965 0.04115 -0.01421 3.09659 3.07922 -0.03450 0.02241 -3.09130 -0.01445 -3.13984 3.09960 -0.02578 -0.00249 -3.12818 3.12327 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.006116 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 14 14 14 3 4 7 8 10 13 14 5 9 15 6 16 17 6 18 19 20 21 22 23 24 25 26 27 10 11 28 12 29 13 30 31 32 33 34 1.6009 1.5784 1.5248 1.5283 1.3748 1.3768 1.5048 1.5399 1.5269 1.1056 1.5392 1.1012 1.1003 1.5446 1.1024 1.1061 1.1012 1.1039 1.1004 1.1006 1.1011 1.1007 1.1015 1.101 1.4121 1.4222 1.0917 1.4121 1.0957 1.4019 1.0926 1.0928 1.1019 1.0991 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 10 10 13 1 1 1 5 5 9 1 1 1 6 6 16 3 3 3 6 6 18 4 4 4 5 5 20 1 1 1 22 22 23 1 1 1 25 25 26 3 3 10 2 2 9 9 9 12 11 11 13 2 2 12 2 2 2 32 32 33 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 8 7 8 8 13 14 14 5 9 15 9 15 15 6 16 17 16 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 11 9 28 28 12 29 29 13 30 30 12 31 31 32 33 34 33 34 34 104.1983 113.0581 110.4769 109.4436 110.6238 108.9723 121.0839 120.4006 118.5023 103.579 115.171 102.9483 118.5338 107.8066 107.5487 106.2988 106.7587 108.1753 111.8527 114.394 108.9922 102.5488 110.958 112.582 112.4441 110.582 107.7631 103.7203 111.0107 111.5319 112.5362 110.7479 107.3583 110.0435 109.8017 108.3771 110.6245 109.1035 108.8443 109.4203 109.5825 109.0295 110.2979 109.4152 109.0743 121.8826 120.3772 117.5538 121.3724 115.6934 122.9124 120.4182 120.3926 119.17 119.4214 121.4508 119.1213 120.138 116.9833 122.8726 109.2554 109.8353 109.3661 109.3376 109.8319 109.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 13 13 14 14 10 10 14 14 10 10 10 13 13 13 1 1 1 9 9 9 15 15 15 1 1 5 5 15 15 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 11 11 3 3 10 10 9 9 29 29 11 11 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 9 15 5 9 15 5 9 15 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 28 9 28 12 31 12 31 32 33 34 32 33 34 6 18 19 6 18 19 6 18 19 10 11 10 11 10 11 5 20 21 5 20 21 5 20 21 4 20 21 4 20 21 4 20 21 2 28 2 28 12 29 12 29 13 30 13 30 2 31 2 22.888 153.9203 -89.3429 -95.8548 35.1774 151.9142 141.7247 -87.2431 29.4938 3.8442 -115.6977 127.1354 125.0259 5.484 -111.6829 -114.8923 125.5659 8.3989 -67.8311 54.1658 172.9401 176.513 -61.4901 57.2842 55.4253 177.4222 -63.8036 -60.2353 60.8176 -179.8679 54.6176 175.6704 -65.0151 174.9813 -63.9659 55.3486 -0.1338 -178.4823 178.5239 0.1753 0.6279 179.7623 -178.0546 1.0798 -113.1649 6.7614 126.59 65.5269 -174.5468 -54.7182 -41.0393 -161.3103 77.8179 -170.0434 69.6856 -51.1862 67.6051 -52.6659 -173.5376 -94.3116 90.7714 29.1108 -145.8063 151.5916 -23.3254 -29.1602 -150.2511 90.0719 87.0034 -34.0875 -153.7645 -148.4642 90.445 -29.232 43.9222 163.9816 -75.8457 163.1586 -76.782 43.3906 -76.3302 43.7292 163.9018 -175.8673 2.3599 -0.8131 177.4142 176.4131 -1.9841 1.2808 -177.1164 -0.825 -179.8947 177.5916 -1.478 -0.1432 -179.2248 178.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15951 0.83074 0.83215 0.79344 0.98664 1.00383 0.98379 0.20426 0.17843 0.15457 1.15930 0.83091 0.84943 0.67655 1.01437 1.02483 1.02275 0.05383 0.09522 0.33274 1.17437 0.81387 0.72944 0.65764 0.83786 0.94098 0.81269 0.02122 0.12779 0.08615 1.17436 0.81411 0.74109 0.63689 0.80478 0.86177 0.95960 0.09635 0.13799 0.14728 1.17420 0.81419 0.72363 0.64236 0.88437 0.86012 0.95745 0.06037 0.05672 0.30077 1.17418 0.81423 0.72454 0.63129 0.87619 0.94444 0.88711 0.06289 0.25391 0.07428 1.17429 0.81418 0.74028 0.72677 0.94692 0.98127 0.75114 0.20874 0.19332 0.06167 1.17430 0.81414 0.74171 0.71858 0.96508 0.71865 0.99414 0.19396 0.04143 0.21320 1.17430 0.81387 0.75670 0.38487 0.91307 0.91441 0.80025 -0.17857 -0.23801 0.15657 1.17437 0.81390 0.76499 0.54113 0.82436 0.98056 0.78903 0.05605 0.15695 0.16893 1.17440 0.81390 0.76601 0.56143 0.94850 0.93144 0.73848 0.04759 0.13274 0.17952 1.17436 0.81405 0.76400 0.53885 0.92740 0.95057 0.75408 -0.03732 0.09469 0.15614 1.17445 0.81405 0.77943 0.49343 0.98510 0.82543 0.76068 0.13054 0.03553 0.15551 1.17419 0.81431 0.74399 0.72921 0.92132 0.84026 0.96338 0.13180 0.09502 0.17450 0.51290 0.17917 0.51386 0.18865 0.51165 0.18605 0.50854 0.17734 0.51808 0.25319 0.50773 0.17597 0.51375 0.22935 0.51160 0.22207 0.51282 0.22317 0.50626 0.18534 0.50929 0.20538 0.51312 0.22506 0.50695 0.19975 0.51280 0.18560 0.51067 0.18774 0.50356 0.18782 0.50668 0.17562 0.50382 0.18716 0.50732 0.21933 0.50570 0.21392 -1.2300 0.2285 1.8916 2.2679 -5.3421 -54.7358 -69.7525 5.3743 -0.3933 -3.5454 37.9347 -11.4590 -26.4757 5.3743 -0.3933 -3.5454 -80.6926 9.4308 2.7476 -19.6776 -9.2895 20.3743 9.8267 0.0898 -5.6305 20.0906 -1759.1612 -668.7338 -403.8644 28.7262 -37.8529 -11.7222 -20.2634 15.2658 6.7155 -394.9157 -466.2563 -179.6093 -21.7343 4.4396 5.1348 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 0 172.1418 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768105 0.000000 1.600928 3.834686 0.000000 1.578421 5.921722 2.508783 0.000000 2.468212 4.417904 1.539948 2.425408 0.000000 2.494856 5.852159 2.406377 1.539223 1.544552 0.000000 1.524827 4.439553 2.607735 2.533548 3.345102 3.609529 0.000000 1.528343 5.615650 2.571130 2.554733 3.727127 3.536044 2.485204 0.000000 2.640793 2.430102 1.526908 3.873794 2.636147 3.852526 2.969393 3.394942 0.000000 3.538686 1.374812 2.569640 4.583124 3.079546 4.486171 3.383647 4.564288 1.412080 0.000000 3.495718 2.787106 2.559379 4.890961 3.869414 4.948766 3.866948 3.676577 1.422208 2.423763 0.000000 4.763941 2.408117 3.858030 6.191515 5.026923 6.243923 4.834912 4.953045 2.459780 2.790735 1.412141 0.000000 5.277929 1.376830 4.346019 6.614606 5.235832 6.610917 5.064369 5.786941 2.820910 2.395898 2.429864 1.401856 0.000000 5.926065 1.504793 5.066134 6.916072 5.340188 6.792753 5.391661 6.926995 3.809426 2.499663 4.291397 3.775740 2.477379 0.000000 2.139736 4.525052 1.105579 2.909208 2.152912 2.659308 3.432061 2.491099 2.138163 3.400598 2.625810 4.012613 4.779499 5.857903 0.000000 2.169440 6.079061 3.190249 1.101217 2.914980 2.200848 2.436769 3.292131 4.347200 4.770534 5.490108 6.682216 6.918841 6.888843 3.827263 0.000000 2.187591 6.851310 3.288872 1.100306 3.374650 2.231331 3.189383 2.496337 4.678389 5.542040 5.502906 6.850807 7.423606 7.919905 3.395704 1.792207 0.000000 3.442840 4.570433 2.191133 3.409042 1.102371 2.213811 4.377048 4.530666 2.999205 3.374169 4.068889 5.131537 5.327346 5.447200 2.452945 3.959564 4.251216 0.000000 2.876158 4.142531 2.214296 2.803453 1.106110 2.193243 3.253434 4.332091 2.895359 2.833775 4.285398 5.262606 5.190207 4.805832 3.096825 2.872980 3.877098 1.784012 0.000000 3.421509 6.513947 3.395408 2.190306 2.214091 1.101243 4.301637 4.528369 4.743745 5.156183 5.933613 7.172891 7.406456 7.278855 3.728755 2.419764 2.789612 2.701639 2.476471 0.000000 3.008819 6.428337 2.778501 2.198872 2.193688 1.103899 4.362737 3.641309 4.260731 5.106439 5.130809 6.482005 7.026652 7.482859 2.567816 3.086187 2.452956 2.475503 3.097607 1.776711 0.000000 2.164727 3.955636 2.912906 3.499660 3.965527 4.469817 1.100371 2.686310 2.752163 3.161947 3.335436 4.108102 4.367108 4.985656 3.652136 3.528647 4.079485 4.881395 3.911422 5.255653 5.121361 0.000000 2.161796 4.121475 2.798240 2.772657 3.098216 3.560282 1.100568 3.447494 3.055761 3.035151 4.210166 5.061928 5.011750 4.834065 3.815780 2.392205 3.656877 4.112046 2.653545 4.050923 4.493715 1.809757 0.000000 2.143868 5.477117 3.544263 2.715427 4.162996 4.077292 1.101095 2.731093 4.049101 4.466484 4.853068 5.813252 6.073733 6.353958 4.248063 2.392295 3.087164 5.241892 4.062741 4.651675 4.811740 1.793401 1.790669 0.000000 2.160099 6.204470 2.793753 2.736403 3.793111 3.392801 3.442613 1.100693 3.831100 5.115535 4.022373 5.375455 6.324984 7.563635 2.299328 3.695361 2.450993 4.422545 4.611270 4.406080 3.160309 3.723162 4.290388 3.703559 0.000000 2.162747 5.169566 2.801446 3.512279 4.217647 4.362171 2.751422 1.101457 3.121594 4.328585 3.023630 4.169131 5.114794 6.549833 2.693069 4.178074 3.585854 4.925630 4.781949 5.399295 4.465735 2.491052 3.740240 3.150728 1.807173 0.000000 2.155298 6.409879 3.527643 2.817166 4.522291 4.099532 2.671127 1.100990 4.335790 5.377978 4.644308 5.836644 6.614787 7.644994 3.554444 3.324235 2.478406 5.420320 5.003277 4.957752 4.268818 2.945227 3.700509 2.452295 1.797045 1.793876 0.000000 3.666815 2.093678 2.837688 4.390297 2.822320 4.204726 3.402817 4.946163 2.204808 1.091743 3.439663 3.879554 3.350506 2.628468 3.817434 4.383149 5.442460 3.178286 2.209636 4.669467 4.986982 3.465651 2.730212 4.414339 5.502011 4.923181 5.668757 0.000000 3.546750 3.882125 2.774044 4.906202 4.185684 5.006693 4.201878 3.308269 2.190899 3.426317 1.095709 2.168648 3.418054 5.385874 2.420769 5.662298 5.320479 4.369157 4.817375 6.066384 4.979296 3.728018 4.751126 5.068263 3.444842 2.589945 4.301900 4.369195 0.000000 5.582552 3.389889 4.746998 7.046674 5.986630 7.131665 5.700251 5.526237 3.458557 3.882918 2.190425 1.092592 2.156329 4.632992 4.724655 7.599049 7.608948 6.044738 6.303861 8.103989 7.265355 4.897542 6.036659 6.612021 5.878365 4.623068 6.379051 4.970783 2.516510 0.000000 6.342198 2.110780 5.436894 7.685387 6.279509 7.681342 6.029517 6.817237 3.912223 3.361139 3.441266 2.196036 1.092844 2.614192 5.856801 7.946797 8.499960 6.322833 6.171464 8.448750 8.105076 5.271389 5.939261 7.001501 7.372785 6.088452 7.609883 4.202476 4.348688 2.527010 0.000000 6.698812 2.138306 5.647629 7.643077 5.820914 7.335392 6.328740 7.682973 4.391138 3.167401 4.750057 4.111458 2.807132 1.101942 6.331329 7.688248 8.654852 5.723746 5.349234 7.795426 7.944964 5.949222 5.776147 7.331803 8.217992 7.294081 8.480133 3.314540 5.812101 4.859133 2.717597 0.000000 5.763466 2.143519 5.001171 6.550856 5.009376 6.400864 5.160098 6.942052 3.992102 2.581221 4.787882 4.550039 3.383521 1.099052 5.911755 6.387466 7.603461 5.179885 4.286938 6.744991 7.196800 4.951490 4.414562 6.068060 7.593809 6.727252 7.599082 2.238132 5.866824 5.503237 3.678696 1.795622 0.000000 6.452403 2.139228 5.780578 7.537989 6.202383 7.593565 5.717359 7.353453 4.462421 3.246090 4.779981 4.079236 2.734403 1.101285 6.583410 7.447164 8.504272 6.415358 5.652229 8.106695 8.313306 5.167537 5.218305 6.591231 8.088665 6.883462 7.980770 3.446761 5.858045 4.804333 2.570912 1.802922 1.793582 0.000000 1.2556963 0.4206102 0.3804893 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7333 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.20D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.178037019285 -577.196780173060 -0.018743153774 -577.371459408510 -0.174679235451 -577.384131011621 -0.012671603111 -577.400986485028 -0.016855473407 -577.402479307674 -0.001492822646 -577.402536830845 -0.000057523171 -577.402547074798 -0.000010243953 -577.402548790096 -0.000001715299 -577.402912592948 -0.000363802851 -577.402912948823 -0.000000355876 -577.402912897899 0.000000050925 -577.402912986219 -0.000000088320 -577.402912990061 -0.000000003842 -577.402912990452 -0.000000000391 -577.402912990479 -0.000000000028 -577.402912990471 0.000000000008 -577.402912990 17 5.751123538197e+02 -3.207438873913e+03 1.105085160718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83938095e-01 8.98795145e-02 7.44224598e-01 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001146210 0.006851744 0.008267393 0.018724134 0.032610791 -0.011401736 0.000603487 -0.007694123 -0.012661139 0.006441687 -0.003769125 0.001704270 -0.005578692 -0.003762878 -0.002501690 0.009606754 -0.001857028 -0.007122588 0.000173605 0.001590092 -0.006418218 -0.001421360 -0.004076071 0.000074295 0.021642272 -0.010505765 0.010122754 -0.019557197 -0.004869185 0.006706884 0.000859130 0.014218133 -0.005253831 -0.007926673 0.006951529 -0.001961123 -0.004864309 -0.011124757 0.004134965 -0.006031112 -0.010734164 0.004089711 0.002525677 0.004694880 -0.000326157 -0.000238662 -0.000309930 0.004512754 0.002088099 0.003325826 0.002562460 -0.003349699 -0.000587478 -0.003832129 -0.004524232 -0.004912115 0.004156037 0.003488339 -0.003088829 0.000146696 0.003027313 0.000283865 -0.005474420 -0.003891393 0.002372809 0.002790180 -0.001446015 -0.003622720 0.003071639 0.001957509 -0.000209729 0.003521494 0.002677682 0.002267038 -0.003208470 -0.002723325 0.005491681 0.000242866 0.002237752 0.003329276 0.002359566 0.004772982 -0.006593335 0.000212206 0.003314398 0.004031740 -0.003166837 -0.004948092 0.003087810 -0.000279842 -0.006702201 0.000909445 0.001013082 -0.004950928 -0.007881699 -0.001267323 -0.000507781 -0.005422232 0.003626252 -0.004332939 -0.000995495 0.001559997 0.032610791 0.006802141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.410766672687 -577.410792665403 -0.000025992716 -577.410792659131 0.000000006272 -577.410792677340 -0.000000018209 -577.410792680489 -0.000000003149 -577.410792680708 -0.000000000219 -577.410792680720 -0.000000000012 -577.410792681 7 5.744423075037e+02 -3.185387928315e+03 1.094657634032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 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 -14.396701 -14.392825 -10.266548 -10.258211 -10.249139 -10.242086 -10.228944 -10.218214 -10.210228 -10.208082 -10.206835 -10.205858 -10.175251 -10.159293 -1.228129 -1.190055 -1.068243 -1.029213 -1.008566 -0.963433 -0.944653 -0.942689 -0.900291 -0.887926 -0.871787 -0.820072 -0.810926 -0.779480 -0.763341 -0.744222 -0.741012 -0.720827 -0.716109 -0.707304 -0.700948 -0.686275 -0.673629 -0.667713 -0.650647 -0.638583 -0.634154 -0.631360 -0.626864 -0.622304 -0.614630 -0.612797 -0.598082 -0.586108 -0.579878 -0.564737 -0.558161 -0.548685 -0.389497 -0.364921 -0.255530 -0.230805 -0.226106 -0.207110 -0.203960 -0.197554 -0.190078 -0.180661 -0.170688 -0.167659 -0.162801 -0.150167 -0.142261 -0.134806 -0.124145 -0.121864 -0.119410 -0.116117 -0.110989 -0.107739 -0.098791 -0.089266 -0.085785 -0.081014 -0.074032 -0.062236 -0.060816 -0.049545 -0.044945 -0.039454 -0.030297 -0.025272 -0.019968 -0.015118 -0.009090 0.002648 0.013604 0.026554 0.032036 0.035006 0.039227 0.044824 0.049452 0.054418 0.057215 0.065269 0.082330 0.084957 0.094751 0.097994 0.102835 0.105956 0.115063 0.119853 0.127759 0.137143 0.146020 0.166159 0.167706 0.186031 0.207081 0.211256 0.232156 0.245124 0.251688 0.261516 0.279280 0.304603 0.339543 0.353065 0.363255 0.379219 0.409887 0.459532 0.501920 0.539881 0.562611 0.567886 0.614253 0.617881 0.635224 0.642210 0.658126 0.669474 0.673486 0.693677 0.701630 0.725280 0.744436 0.759643 0.794060 0.797608 0.802852 0.820415 0.834695 0.843570 0.867938 0.872268 0.891676 0.907420 0.920808 0.932231 0.952302 0.967325 0.982530 1.030867 1.044224 1.105052 1.151768 1.171718 1.231409 1.341858 22.043608 22.180755 22.233341 22.269895 22.274498 22.286333 22.304098 22.328391 22.355812 22.386902 22.404543 22.428974 31.149109 31.198437 22.045801 22.050192 15.953744 15.955027 15.957719 15.954455 15.954115 15.954153 15.955919 15.957479 15.956324 15.955797 15.956342 15.956735 1.920270 1.735734 1.599806 1.613195 1.489168 1.499933 1.565919 1.454229 1.547278 1.556292 1.544693 1.448365 1.370698 1.199521 1.375659 1.337629 1.185141 1.436421 1.199592 1.273811 1.242880 1.257279 1.043930 1.090016 1.288006 1.158665 1.127536 1.143444 1.257808 1.195645 1.418219 1.349682 1.283432 1.371467 1.318497 1.342997 1.136101 1.278397 1.667474 1.546409 1.921680 1.696320 1.549779 1.881251 1.442822 1.540254 1.777907 1.497357 1.371316 1.372630 1.273104 1.213685 1.252791 1.323032 1.310665 1.208408 1.277896 1.537437 1.254642 1.262357 1.155646 1.126602 1.515634 1.175066 1.448838 1.416804 1.225673 1.481017 1.577471 1.407163 1.311176 1.460925 1.393280 1.380419 1.614813 1.330905 1.464388 1.488667 1.288747 1.473448 1.723647 1.574206 1.682076 1.444206 1.937764 1.948686 1.771791 1.763640 1.567420 1.585090 1.730199 1.886716 1.636247 1.748768 1.683023 1.835071 1.744356 1.708183 1.956005 2.131038 2.009835 1.822595 1.555491 2.017856 1.918604 2.650044 2.229520 2.431528 1.551857 2.013530 2.283378 2.144698 2.211969 2.165759 2.340281 2.539743 2.610167 2.643765 2.732533 2.980796 2.936779 2.940080 2.607574 2.839874 2.849232 2.998805 2.923411 2.879370 2.889951 2.917135 2.856976 2.615218 2.565604 2.611270 2.692775 2.652474 2.674342 2.726462 2.547830 2.739557 2.708082 2.675282 2.611057 2.716362 2.684097 2.761271 2.909565 3.205390 2.785777 2.891131 3.586903 4.307234 57.404368 57.405866 57.397702 57.394558 57.400379 57.404313 57.398574 57.407253 57.402141 57.393662 57.373397 57.384577 80.070568 80.068028 5.744423075037D+02 PT4173S 2017-09-11T05:53:37.000+02:00 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127364 -0.059929 -0.201999 -0.374213 -0.474183 -0.443057 -0.598581 -0.575186 0.502540 -0.270255 -0.294016 -0.136817 -0.154152 -0.587984 0.307927 0.297488 0.302292 0.314116 0.228732 0.316298 0.256898 0.266327 0.264015 0.308397 0.285329 0.261819 0.293299 0.301604 0.301588 0.308621 0.317699 0.309017 0.273349 0.280380 2.00000 -10.24209 -10.22894 -10.21821 -10.21023 -10.20808 -10.20683 -10.20586 -10.17525 -10.15929 -1.22813 -1.19006 -1.06824 -1.02921 -1.00857 -0.96343 -0.94465 -0.94269 -0.90029 -0.88793 -0.87179 -0.82007 -0.81093 -0.77948 -0.76334 -0.74422 -0.74101 -0.72083 -0.71611 -0.70730 -0.70095 -0.68628 -0.67363 -0.66771 -0.65065 -0.63858 -0.63415 -0.63136 -0.62686 -0.62230 -0.61463 -0.61280 -0.59808 -0.58611 -0.57988 -0.56474 -0.55816 -0.54868 -0.38950 -0.36492 -0.25553 -0.23081 -0.22611 -0.20711 -0.20396 -0.19755 -0.19008 -0.18066 -0.17069 -0.16766 -0.16280 -0.15017 -0.14226 -0.13481 -0.12415 -0.12186 -0.11941 -0.11612 -0.11099 -0.10774 -0.09879 -0.08927 -0.08579 -0.08101 -0.07403 -0.06224 -0.06082 -0.04955 -0.04495 -0.03945 -0.03030 -0.02527 -0.01997 -0.01512 -0.00909 0.00265 0.01360 0.02655 0.03204 0.03501 0.03923 0.04482 0.04945 0.05442 0.05722 0.06527 0.08233 0.08496 0.09475 0.09799 0.10284 0.10596 0.11506 0.11985 0.12776 0.13714 0.14602 0.16616 0.16771 0.18603 0.20708 0.21126 0.23216 0.24512 0.25169 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-0.10246 0.09522 0.09359 -0.02500 0.03651 -0.02491 0.00660 0.03500 -0.16581 -0.00925 -0.00001 -0.01473 0.02829 0.02258 -0.01428 0.00094 -0.01255 0.02932 0.00040 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15956 0.83073 0.83356 0.79818 0.98177 0.99483 0.97826 0.21407 0.17758 0.15874 1.15932 0.83092 0.84815 0.68989 1.00836 1.02003 1.02223 0.04935 0.11066 0.33174 1.17445 0.81385 0.73113 0.67347 0.82559 0.93648 0.80148 0.01551 0.12590 0.09163 1.17442 0.81411 0.74200 0.65022 0.77961 0.86656 0.95383 0.08225 0.13972 0.14768 1.17425 0.81421 0.72272 0.66083 0.87281 0.85282 0.95230 0.07136 0.05956 0.28517 1.17424 0.81426 0.72418 0.64799 0.86266 0.93307 0.88528 0.07036 0.23525 0.08772 1.17429 0.81422 0.73799 0.72969 0.94716 0.97497 0.75174 0.21710 0.19774 0.06340 1.17430 0.81418 0.73906 0.72429 0.96773 0.71147 0.99106 0.20662 0.03851 0.22169 1.17436 0.81393 0.75479 0.41816 0.90396 0.89620 0.79636 -0.17448 -0.21439 0.14742 1.17439 0.81394 0.76486 0.54459 0.82509 0.96784 0.78827 0.06396 0.16687 0.16727 1.17446 0.81394 0.76609 0.58044 0.93728 0.90734 0.74177 0.05165 0.13259 0.18316 1.17440 0.81407 0.76369 0.55273 0.91928 0.93548 0.75737 -0.03679 0.10133 0.15619 1.17445 0.81409 0.77833 0.50277 0.98292 0.82363 0.76005 0.12163 0.02854 0.14691 1.17426 0.81431 0.74308 0.73786 0.90229 0.82713 0.95957 0.13049 0.10215 0.18467 0.51119 0.18630 0.51162 0.19575 0.50956 0.19253 0.50489 0.18951 0.51264 0.26028 0.50465 0.18873 0.50945 0.22991 0.50811 0.22358 0.50950 0.22624 0.50389 0.18760 0.50629 0.20860 0.50921 0.22563 0.50388 0.20031 0.50804 0.19733 0.50640 0.19769 0.50042 0.19384 0.50204 0.17702 0.50008 0.19061 0.50580 0.23581 0.50124 0.19879 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127266 -0.070651 -0.189491 -0.350393 -0.466027 -0.435004 -0.608290 -0.588910 0.483709 -0.277075 -0.288725 -0.137770 -0.133323 -0.575804 0.302505 0.292624 0.297911 0.305601 0.227074 0.306620 0.260640 0.268305 0.264261 0.308508 0.285109 0.265155 0.295812 0.294636 0.295911 0.305742 0.320944 0.309310 0.258385 0.299968 2.00000 -5.35473552e-01 7.71410731e-02 7.04111703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3610 0.1961 1.7897 2.2569 -2.2605 -54.9648 -69.1848 5.3584 -0.1991 -4.2155 39.8762 -12.8281 -27.0481 5.3584 -0.1991 -4.2155 -88.8951 8.7326 3.5674 -18.9809 -12.3759 19.1483 8.7096 1.3514 -5.6285 22.6355 -1775.0858 -672.2605 -417.0905 43.2393 -36.9945 -3.0651 -22.1894 7.3380 11.0008 -401.8722 -470.6676 -182.0586 -26.3056 3.3187 3.6812 0 -577.4107927 8.868E-9 1.073E-5 29.6469693,-9.5373856,-20.1095837,3.9838434,-0.1480247,-3.1341523 C01 [X(C12H20N2)] -0.8698039 0.1609822 0.5301342 @ -0.000026760 0.000006180 -0.000001502 0.000046474 -0.000014398 0.000004467 0.000012592 0.000005502 0.000008658 0.000017342 -0.000008662 -0.000011138 -0.000001024 -0.000003520 0.000003130 0.000003131 0.000004258 0.000013938 0.000001114 0.000007759 -0.000002728 -0.000000778 0.000002089 -0.000004733 0.000004503 0.000020664 -0.000014921 -0.000045878 -0.000010034 0.000000739 0.000018201 -0.000019692 -0.000004531 -0.000018774 -0.000013256 0.000000281 -0.000017347 0.000027038 -0.000020644 -0.000020606 -0.000014217 -0.000009376 -0.000002051 -0.000003256 -0.000001615 -0.000002275 0.000003538 0.000006594 0.000000469 0.000003737 0.000008533 0.000004112 -0.000003113 0.000005645 0.000003402 0.000001611 0.000008427 0.000005742 0.000002302 0.000006854 0.000001406 0.000001185 0.000003617 -0.000002578 0.000004507 -0.000000223 -0.000002449 0.000004221 0.000001542 -0.000002464 0.000005757 0.000001488 0.000000775 -0.000000839 -0.000000946 -0.000004126 0.000001614 -0.000003390 -0.000004815 0.000005033 -0.000001365 0.000005821 0.000000224 0.000008408 -0.000001409 -0.000002788 -0.000004678 0.000001702 -0.000003785 -0.000008263 0.000003083 -0.000004821 -0.000000814 0.000010180 0.000000324 -0.000000960 0.000002487 -0.000000760 0.000009075 0.000010801 -0.000004399 0.000000431 172.1418 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000165319 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.1418 2 1 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-505.inp" -scrdir="/scratch/" chk=000165319-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 000165319 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000043 0.055163 0.011716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.8771933439 180 416 180 52 52 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 34 34 34 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 0 172.1418 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768105 0.000000 1.600928 3.834686 0.000000 1.578421 5.921722 2.508783 0.000000 2.468213 4.417903 1.539949 2.425409 0.000000 2.494856 5.852159 2.406377 1.539223 1.544552 0.000000 1.524827 4.439553 2.607735 2.533548 3.345102 3.609529 0.000000 1.528342 5.615651 2.571130 2.554733 3.727127 3.536044 2.485205 0.000000 2.640793 2.430102 1.526907 3.873795 2.636147 3.852526 2.969393 3.394942 0.000000 3.538686 1.374812 2.569640 4.583124 3.079545 4.486171 3.383646 4.564289 1.412080 0.000000 3.495717 2.787106 2.559379 4.890961 3.869413 4.948766 3.866948 3.676577 1.422208 2.423763 0.000000 4.763940 2.408117 3.858029 6.191515 5.026922 6.243922 4.834912 4.953045 2.459779 2.790735 1.412141 0.000000 5.277928 1.376829 4.346019 6.614606 5.235832 6.610916 5.064369 5.786941 2.820910 2.395898 2.429864 1.401856 0.000000 5.926065 1.504793 5.066133 6.916072 5.340187 6.792753 5.391661 6.926995 3.809426 2.499663 4.291397 3.775740 2.477379 0.000000 2.139736 4.525052 1.105579 2.909209 2.152912 2.659308 3.432061 2.491099 2.138163 3.400598 2.625809 4.012613 4.779499 5.857903 0.000000 2.169440 6.079061 3.190249 1.101216 2.914980 2.200848 2.436768 3.292131 4.347200 4.770534 5.490108 6.682216 6.918841 6.888843 3.827264 0.000000 2.187591 6.851310 3.288872 1.100306 3.374650 2.231330 3.189383 2.496337 4.678389 5.542040 5.502905 6.850806 7.423606 7.919904 3.395704 1.792207 0.000000 3.442840 4.570433 2.191134 3.409042 1.102371 2.213811 4.377048 4.530667 2.999205 3.374168 4.068888 5.131537 5.327346 5.447199 2.452945 3.959565 4.251217 0.000000 2.876159 4.142531 2.214297 2.803453 1.106109 2.193243 3.253434 4.332091 2.895360 2.833775 4.285398 5.262606 5.190207 4.805832 3.096826 2.872980 3.877097 1.784012 0.000000 3.421510 6.513947 3.395409 2.190306 2.214091 1.101243 4.301637 4.528369 4.743745 5.156183 5.933612 7.172890 7.406456 7.278855 3.728755 2.419765 2.789612 2.701639 2.476470 0.000000 3.008819 6.428337 2.778501 2.198872 2.193688 1.103899 4.362738 3.641309 4.260731 5.106439 5.130809 6.482004 7.026652 7.482858 2.567816 3.086187 2.452956 2.475503 3.097606 1.776711 0.000000 2.164727 3.955636 2.912906 3.499660 3.965527 4.469817 1.100372 2.686311 2.752163 3.161947 3.335436 4.108102 4.367107 4.985656 3.652137 3.528648 4.079485 4.881396 3.911422 5.255654 5.121361 0.000000 2.161797 4.121475 2.798240 2.772658 3.098216 3.560282 1.100568 3.447494 3.055761 3.035151 4.210165 5.061928 5.011750 4.834065 3.815781 2.392205 3.656877 4.112046 2.653546 4.050924 4.493715 1.809757 0.000000 2.143868 5.477117 3.544263 2.715427 4.162996 4.077292 1.101095 2.731094 4.049101 4.466484 4.853068 5.813253 6.073732 6.353958 4.248064 2.392294 3.087164 5.241892 4.062741 4.651675 4.811740 1.793402 1.790669 0.000000 2.160099 6.204471 2.793753 2.736404 3.793112 3.392801 3.442614 1.100693 3.831101 5.115536 4.022373 5.375455 6.324984 7.563635 2.299328 3.695362 2.450993 4.422546 4.611270 4.406081 3.160310 3.723163 4.290388 3.703560 0.000000 2.162746 5.169566 2.801445 3.512279 4.217646 4.362170 2.751422 1.101457 3.121594 4.328585 3.023629 4.169130 5.114793 6.549832 2.693069 4.178073 3.585854 4.925629 4.781948 5.399295 4.465735 2.491052 3.740240 3.150728 1.807174 0.000000 2.155297 6.409879 3.527643 2.817166 4.522290 4.099531 2.671127 1.100990 4.335790 5.377978 4.644308 5.836644 6.614787 7.644993 3.554444 3.324234 2.478406 5.420320 5.003276 4.957752 4.268818 2.945227 3.700508 2.452294 1.797045 1.793876 0.000000 3.666815 2.093679 2.837688 4.390297 2.822319 4.204726 3.402816 4.946162 2.204808 1.091742 3.439662 3.879554 3.350505 2.628468 3.817434 4.383149 5.442459 3.178286 2.209637 4.669467 4.986981 3.465651 2.730211 4.414338 5.502011 4.923180 5.668756 0.000000 3.546749 3.882125 2.774043 4.906202 4.185683 5.006693 4.201878 3.308268 2.190899 3.426317 1.095709 2.168648 3.418054 5.385874 2.420768 5.662297 5.320478 4.369156 4.817375 6.066384 4.979296 3.728018 4.751126 5.068264 3.444842 2.589944 4.301900 4.369195 0.000000 5.582552 3.389890 4.746997 7.046675 5.986630 7.131665 5.700250 5.526237 3.458557 3.882918 2.190426 1.092593 2.156329 4.632993 4.724655 7.599049 7.608948 6.044738 6.303862 8.103989 7.265356 4.897541 6.036658 6.612022 5.878365 4.623067 6.379052 4.970783 2.516511 0.000000 6.342198 2.110779 5.436894 7.685387 6.279508 7.681342 6.029517 6.817237 3.912223 3.361139 3.441265 2.196036 1.092844 2.614193 5.856800 7.946796 8.499959 6.322832 6.171464 8.448749 8.105076 5.271388 5.939260 7.001501 7.372785 6.088451 7.609883 4.202476 4.348688 2.527011 0.000000 6.698812 2.138306 5.647629 7.643077 5.820913 7.335391 6.328739 7.682973 4.391138 3.167401 4.750057 4.111458 2.807132 1.101942 6.331328 7.688248 8.654851 5.723745 5.349234 7.795425 7.944964 5.949222 5.776147 7.331803 8.217992 7.294080 8.480132 3.314540 5.812100 4.859133 2.717597 0.000000 5.763466 2.143520 5.001171 6.550857 5.009375 6.400864 5.160098 6.942052 3.992103 2.581221 4.787883 4.550039 3.383521 1.099052 5.911755 6.387466 7.603462 5.179885 4.286938 6.744991 7.196799 4.951490 4.414563 6.068060 7.593810 6.727252 7.599082 2.238132 5.866824 5.503238 3.678696 1.795622 0.000000 6.452403 2.139228 5.780579 7.537990 6.202383 7.593565 5.717359 7.353454 4.462421 3.246090 4.779982 4.079236 2.734403 1.101285 6.583411 7.447164 8.504272 6.415357 5.652230 8.106695 8.313306 5.167537 5.218305 6.591232 8.088666 6.883462 7.980770 3.446761 5.858045 4.804333 2.570912 1.802922 1.793582 0.000000 C12H20N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:14,7,8,12,6,11,5,13,4,10,9,3,2,1/E:(2,3)/CRV:4.3,6.3,8.3,10.3,11.3,14.4/rA:34N4NCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s1;s1;s3;s2s9;s9;s11;s2s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2556962 0.4206102 0.3804893 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= 7750 NPrTT= 38580 LenC2= 7333 LenP2D= 24678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.20D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.199114301183 -577.210876386434 -0.011762085251 -577.382338765379 -0.171462378945 -577.395449414592 -0.013110649212 -577.408895608147 -0.013446193555 -577.410443138627 -0.001547530480 -577.410504994067 -0.000061855440 -577.410516090066 -0.000011095999 -577.410517755640 -0.000001665574 -577.410755533415 -0.000237777776 -577.410755932332 -0.000000398916 -577.410755872947 0.000000059384 -577.410755980902 -0.000000107955 -577.410755985872 -0.000000004971 -577.410755986211 -0.000000000338 -577.410755986224 -0.000000000014 -577.410755986231 -0.000000000007 -577.410755986 17 5.744424457411e+02 -3.185388125397e+03 1.094657730326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 2.38D+02 7.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 4.54D+01 1.03D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 1.31D-01 3.68D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 1.19D-05 2.98D-04. 42 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 1.10D-09 2.66D-06. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 4.45D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.066 -2.003 128.259 -5.257 -7.549 97.429 275.188 -3.735 241.201 -14.790 -29.274 161.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2013S 2017-09-11T06:02:15.000+02:00 -14.39670 -14.39282 -10.26655 -10.25821 -10.24914 -10.24208 -10.22894 -10.21821 -10.21023 -10.20808 -10.20683 -10.20586 -10.17525 -10.15929 -1.22813 -1.19005 -1.06824 -1.02921 -1.00856 -0.96343 -0.94465 -0.94269 -0.90029 -0.88792 -0.87179 -0.82007 -0.81093 -0.77948 -0.76334 -0.74422 -0.74101 -0.72083 -0.71611 -0.70730 -0.70095 -0.68628 -0.67363 -0.66771 -0.65065 -0.63858 -0.63415 -0.63136 -0.62686 -0.62230 -0.61463 -0.61280 -0.59808 -0.58611 -0.57988 -0.56474 -0.55816 -0.54868 -0.38950 -0.36492 -0.25553 -0.23080 -0.22610 -0.20711 -0.20396 -0.19756 -0.19008 -0.18066 -0.17069 -0.16766 -0.16280 -0.15016 -0.14226 -0.13481 -0.12414 -0.12186 -0.11941 -0.11612 -0.11099 -0.10774 -0.09879 -0.08926 -0.08578 -0.08101 -0.07403 -0.06223 -0.06081 -0.04954 -0.04494 -0.03946 -0.03030 -0.02527 -0.01997 -0.01512 -0.00909 0.00265 0.01362 0.02656 0.03204 0.03501 0.03922 0.04484 0.04945 0.05443 0.05722 0.06527 0.08233 0.08498 0.09475 0.09800 0.10283 0.10596 0.11506 0.11986 0.12776 0.13716 0.14602 0.16616 0.16771 0.18603 0.20707 0.21126 0.23215 0.24512 0.25169 0.26152 0.27927 0.30460 0.33953 0.35306 0.36326 0.37922 0.40990 0.45953 0.50192 0.53988 0.56261 0.56788 0.61425 0.61788 0.63523 0.64222 0.65811 0.66948 0.67350 0.69369 0.70164 0.72528 0.74443 0.75964 0.79407 0.79762 0.80285 0.82041 0.83469 0.84357 0.86795 0.87227 0.89168 0.90742 0.92081 0.93223 0.95230 0.96733 0.98253 1.03086 1.04422 1.10505 1.15177 1.17171 1.23141 1.34185 22.04361 22.18076 22.23334 22.26989 22.27450 22.28634 22.30410 22.32839 22.35581 22.38690 22.40455 22.42898 31.14911 31.19844 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.127239 -0.070693 -0.189586 -0.350365 -0.466010 -0.434991 -0.608237 -0.588921 0.483753 -0.277005 -0.288790 -0.137790 -0.133302 -0.575755 0.302533 0.292597 0.297901 0.305603 0.227070 0.306614 0.260622 0.268288 0.264254 0.308494 0.285111 0.265166 0.295813 0.294607 0.295936 0.305741 0.320951 0.309300 0.258371 0.299961 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.127239 -0.070693 0.112947 0.240133 0.066662 0.132245 0.232798 0.257169 0.483753 0.017602 0.007146 0.167950 0.187649 0.291877 2.00000 -8.67467469e-01 1.63376270e-01 5.33240475e-01 1.68066115e+02 -2.00336009e+00 1.28258764e+02 -5.25722122e+00 -7.54913064e+00 9.74288184e+01 -10.4048 -10.1256 -0.0008 -0.0008 -0.0006 10.0865 26.7130 29.3973 39.5588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0930 28.5417 39.4072 89.9001 138.6921 203.9312 236.0928 242.6592 264.1234 268.2630 294.6792 316.0833 372.3210 385.8882 413.5513 416.4329 442.3070 522.8824 530.1557 551.9293 568.1710 650.1580 669.9736 699.2406 749.5120 756.9708 833.5649 855.5291 894.0871 910.0504 918.2580 929.4127 958.2980 959.7019 968.3886 1002.1322 1018.2292 1021.2895 1055.9960 1073.4286 1074.4047 1088.4694 1111.0917 1121.4086 1138.6843 1157.3172 1171.6933 1197.3344 1208.2941 1214.3572 1217.0442 1245.1445 1260.4868 1295.9397 1322.8416 1325.9422 1335.8458 1342.9555 1353.2477 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