Gaussian 09 GINC-KIMIK2029 CBGUSER 000182301 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30303.inp" -scrdir="/scratch/" chk=000182301.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182301 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 7 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 8 9 5 7 8 6 8 12 9 15 9 14 10 17 16 18 12 13 19 25 14 20 26 16 27 28 21 29 22 30 23 31 24 32 22 33 34 24 35 36 1.215 1.2141 1.3856 1.4358 1.5006 1.4285 1.4971 1.3757 1.4998 1.4228 1.4915 1.3754 1.4249 1.435 1.4268 1.4336 1.4317 1.4197 1.43 1.0952 1.4315 1.43 1.0951 1.3719 1.0951 1.0909 1.3702 1.0972 1.3699 1.0894 1.3733 1.09 1.3733 1.0901 1.4265 1.0899 1.0894 1.4253 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 9 4 4 9 3 3 10 1 1 3 2 2 5 7 7 16 12 12 13 4 4 11 11 11 14 6 6 13 5 5 16 10 10 15 7 7 21 10 10 22 11 11 23 13 13 24 17 17 22 18 18 21 19 19 24 20 20 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 8 12 12 9 15 15 9 14 14 10 17 17 3 4 4 5 6 6 16 18 18 13 19 19 11 25 25 14 20 20 13 26 26 16 27 27 15 28 28 21 29 29 22 30 30 23 31 31 24 32 32 22 33 33 21 34 34 24 35 35 23 36 36 119.6578 119.3269 121.0129 120.5758 120.1307 119.282 122.6299 121.0529 116.3155 119.7434 120.4185 119.8378 118.8179 123.2724 117.9087 123.0924 119.7979 117.1097 121.5631 121.8148 116.6035 119.9024 119.7979 120.2994 119.2064 121.5359 119.2572 120.5941 120.1336 119.271 119.1463 119.2818 121.5718 120.4969 120.119 119.3839 120.2323 118.2376 121.5297 120.3219 118.9802 120.6978 121.1281 118.8655 120.0029 120.5584 118.4863 120.9553 120.265 118.7739 120.9611 120.2589 118.7721 120.969 120.6239 120.6638 118.7121 119.9829 121.1469 118.8702 120.4729 120.8105 118.7167 120.4642 120.8146 118.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 8 8 5 5 8 8 5 5 7 7 8 8 12 12 6 6 12 12 6 6 8 8 3 3 15 15 3 3 9 9 4 4 14 14 4 4 9 9 3 3 17 17 3 3 10 10 7 7 18 18 7 7 16 16 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 14 14 5 5 27 27 7 7 29 29 10 10 30 30 11 11 31 31 13 13 32 32 17 17 33 33 19 19 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 9 15 9 15 10 17 10 17 1 4 1 4 9 14 9 14 1 3 1 3 11 25 11 25 2 6 2 6 16 27 16 27 2 5 2 5 13 26 13 26 16 18 16 18 21 29 21 29 15 28 15 28 22 30 22 30 4 25 4 25 14 20 14 20 23 31 23 31 6 26 6 26 24 32 24 32 10 28 10 28 22 33 22 33 21 34 21 34 24 35 24 35 23 36 23 36 18 34 18 34 20 36 20 36 -178.2577 1.2346 2.3014 -178.2063 -0.3037 179.3207 179.1276 -1.248 161.9857 -17.9278 -17.4474 162.6391 -1.2012 178.5937 -179.9591 -0.1642 -162.4792 17.4373 16.2891 -163.7944 -0.5948 178.9826 -179.3687 0.2087 -167.5625 13.9802 12.9227 -165.5346 -1.1759 178.5877 178.3472 -1.8892 167.2711 -14.2757 -12.525 165.9281 0.7626 -179.0652 -179.4427 0.7295 -0.6851 179.5223 179.6703 -0.1223 -179.4808 1.2067 0.1468 -179.1657 0.7607 -179.1525 -179.4478 0.639 0.0207 -179.9871 -179.7711 0.2212 0.7442 -178.8367 -179.4999 0.9191 -0.1499 179.7427 -179.9113 -0.0187 -179.7614 0.1724 -0.0056 179.9281 -0.598 179.231 179.5119 -0.659 0.0322 -179.9266 179.9221 -0.0367 0.1573 -179.9311 -179.5983 0.3133 -0.0679 -179.9334 179.2369 -0.6286 0.0619 179.9924 -179.9301 0.0004 0.0172 179.9778 -179.9151 0.0455 -0.0211 -179.9875 179.9368 -0.0296 -0.039 -179.9711 179.8291 -0.103 -0.0038 179.9633 -179.9652 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12023 LenP2D= 38858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00700 0.01344 0.01471 0.01615 0.01656 0.01678 0.01701 0.01704 0.01712 0.01724 0.01734 0.01828 0.01927 0.01937 0.01939 0.01941 0.02023 0.02040 0.02046 0.02070 0.02073 0.02079 0.02095 0.02112 0.02124 0.02164 0.02167 0.02177 0.02264 0.02280 0.04173 0.04561 0.15270 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16006 0.16019 0.16049 0.21989 0.22000 0.22444 0.22507 0.22760 0.23166 0.23935 0.24270 0.24419 0.24569 0.24694 0.24994 0.25000 0.25043 0.25191 0.26579 0.29315 0.30862 0.31479 0.33341 0.33929 0.34229 0.34230 0.34316 0.34721 0.34808 0.34811 0.34814 0.34824 0.34855 0.34884 0.34963 0.35337 0.36335 0.37309 0.38564 0.38699 0.38888 0.39116 0.39422 0.39945 0.40720 0.41008 0.41313 0.41787 0.42785 0.45918 0.47995 0.48440 0.48754 0.49223 0.49599 0.50077 0.53946 0.61413 0.77018 0.97851 RFO step: Lambda=-4.20829416D-08. 1 2 0.00079515 0.00000026 0.00000139 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.41232 2.40847 2.68925 2.75525 2.83771 2.71915 2.83444 2.64549 2.83615 2.70100 2.80525 2.64502 2.74983 2.71860 2.70709 2.70714 2.70013 2.74485 2.70901 2.07008 2.69841 2.70906 2.07082 2.62276 2.06679 2.07166 2.64294 2.05972 2.63599 2.07172 2.64093 2.07118 2.64072 2.07122 2.69865 2.07046 2.06998 2.70680 2.06975 2.06973 2.07677 2.07265 2.13377 2.12676 2.08436 2.07207 2.15020 2.11369 2.01930 2.09053 2.09964 2.09301 2.07158 2.16480 2.04681 2.14821 2.06676 2.06821 2.10605 2.11912 2.05802 2.09312 2.09873 2.09134 2.07776 2.12837 2.07706 2.11825 2.06295 2.10199 2.07244 2.07918 2.13157 2.11393 2.06411 2.10515 2.10401 2.04825 2.13092 2.10720 2.07246 2.10353 2.11371 2.06691 2.10257 2.10875 2.06912 2.10532 2.10452 2.07599 2.10267 2.10388 2.07596 2.10334 2.11477 2.08230 2.08612 2.08360 2.10385 2.09573 2.10124 2.09693 2.08502 2.10048 2.09732 2.08538 -3.14056 0.00078 0.00154 -3.14029 -0.00069 3.14064 3.14037 -0.00148 3.14028 -0.00122 -0.00078 3.14090 0.00050 -3.14131 -3.14113 0.00024 -3.14128 0.00022 0.00034 -3.14134 -0.00019 3.14150 3.14137 -0.00013 3.14060 -0.00082 -0.00076 3.14100 -0.00024 3.14147 3.14113 -0.00034 3.14153 -0.00024 0.00016 3.14158 -0.00010 3.14154 3.14127 -0.00027 0.00007 3.14152 -3.14128 0.00017 -3.14130 0.00050 0.00004 -3.14135 0.00049 -3.14115 -3.14097 0.00058 -0.00021 3.14152 3.14125 -0.00021 0.00000 3.14149 -3.14156 -0.00007 0.00014 -3.14152 -3.14149 0.00004 3.14156 -0.00007 0.00000 3.14156 -0.00009 3.14145 3.14158 -0.00007 -0.00004 3.14157 3.14148 -0.00010 -0.00041 3.14123 3.14106 -0.00049 -0.00022 3.14139 3.14117 -0.00041 0.00003 -3.14152 3.14148 -0.00006 -0.00003 3.14156 -3.14159 0.00000 0.00001 -3.14155 3.14159 0.00003 0.00019 -3.14145 -3.14142 0.00013 0.00003 3.14159 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00007 -0.00009 -0.00050 -0.00051 0.00015 0.00006 0.00060 0.00050 0.00043 0.00034 -0.00001 -0.00010 -0.00016 -0.00004 -0.00031 -0.00019 -0.00011 -0.00002 0.00005 0.00013 0.00020 0.00005 0.00005 -0.00010 0.00049 0.00032 0.00051 0.00034 -0.00005 0.00003 -0.00006 0.00002 -0.00015 0.00002 -0.00027 -0.00010 0.00006 0.00005 0.00018 0.00017 -0.00009 -0.00010 0.00000 0.00000 0.00002 0.00008 -0.00008 -0.00002 -0.00004 -0.00015 -0.00004 -0.00015 0.00002 0.00007 0.00002 0.00007 -0.00007 0.00008 -0.00012 0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00003 0.00000 0.00006 0.00008 0.00004 0.00005 0.00000 0.00000 0.00002 0.00002 0.00011 0.00023 0.00003 0.00014 0.00014 0.00013 0.00008 0.00008 0.00004 -0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00011 -0.00007 -0.00011 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00004 -0.00010 -0.00004 -0.00006 -0.00002 -0.00001 0.00001 -0.00009 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00005 -0.00005 0.00011 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00002 0.00007 0.00002 -0.00008 0.00006 -0.00004 -0.00002 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00060 -0.00050 -0.00119 -0.00108 0.00051 0.00061 0.00112 0.00122 0.00103 0.00096 0.00043 0.00035 -0.00026 -0.00009 -0.00032 -0.00015 -0.00033 -0.00026 -0.00027 -0.00019 0.00017 0.00007 0.00011 0.00001 0.00076 0.00067 0.00066 0.00058 0.00008 0.00006 0.00017 0.00015 -0.00001 0.00007 -0.00017 -0.00009 0.00003 0.00001 0.00020 0.00017 -0.00012 -0.00005 -0.00022 -0.00015 -0.00012 -0.00028 -0.00002 -0.00018 -0.00030 -0.00037 -0.00037 -0.00043 0.00015 0.00009 0.00022 0.00015 -0.00007 0.00003 -0.00010 0.00000 -0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00006 0.00009 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00033 0.00040 0.00035 0.00042 0.00019 0.00020 0.00035 0.00037 0.00001 -0.00003 0.00008 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00019 -0.00014 -0.00020 -0.00016 0.00000 0.00001 0.00000 0.00001 2.41230 2.40846 2.68920 2.75521 2.83760 2.71912 2.83438 2.64547 2.83614 2.70101 2.80515 2.64500 2.74981 2.71855 2.70708 2.70711 2.70010 2.74489 2.70899 2.07008 2.69836 2.70904 2.07084 2.62270 2.06679 2.07165 2.64291 2.05973 2.63596 2.07169 2.64090 2.07116 2.64068 2.07120 2.69862 2.07044 2.06996 2.70676 2.06974 2.06972 2.07681 2.07264 2.13374 2.12672 2.08435 2.07211 2.15015 2.11364 2.01940 2.09051 2.09966 2.09301 2.07159 2.16478 2.04682 2.14813 2.06678 2.06828 2.10607 2.11904 2.05808 2.09308 2.09871 2.09140 2.07776 2.12839 2.07704 2.11825 2.06290 2.10204 2.07243 2.07916 2.13159 2.11392 2.06407 2.10519 2.10404 2.04826 2.13089 2.10723 2.07247 2.10348 2.11373 2.06695 2.10251 2.10875 2.06916 2.10528 2.10454 2.07603 2.10262 2.10389 2.07599 2.10330 2.11474 2.08229 2.08616 2.08363 2.10381 2.09574 2.10125 2.09689 2.08505 2.10049 2.09729 2.08541 -3.14117 0.00029 0.00036 -3.14138 -0.00017 3.14126 3.14149 -0.00026 3.14131 -0.00026 -0.00035 3.14126 0.00025 -3.14141 -3.14144 0.00009 3.14157 -0.00004 0.00008 -3.14153 -0.00002 3.14157 3.14148 -0.00012 3.14136 -0.00015 -0.00010 3.14158 -0.00016 3.14153 3.14130 -0.00019 3.14152 -0.00016 -0.00001 3.14149 -0.00007 3.14155 3.14146 -0.00010 -0.00005 3.14147 -3.14150 0.00002 -3.14142 0.00022 0.00002 -3.14153 0.00018 -3.14152 -3.14134 0.00014 -0.00005 -3.14158 3.14147 -0.00006 -0.00007 3.14152 3.14153 -0.00006 0.00009 -3.14152 -3.14151 0.00006 3.14155 -0.00004 -0.00004 3.14156 -0.00003 3.14154 3.14159 -0.00003 -0.00005 3.14154 3.14152 -0.00007 -0.00008 -3.14156 3.14141 -0.00007 -0.00003 3.14159 3.14152 -0.00005 0.00004 -3.14155 3.14157 -0.00002 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14157 -3.14159 0.00002 0.00000 3.14159 3.14157 -0.00003 0.00002 -3.14158 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.004276 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.579890e-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 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 6 6 7 7 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 8 9 5 7 8 6 8 12 9 15 9 14 10 17 16 18 12 13 19 25 14 20 26 16 27 28 21 29 22 30 23 31 24 32 22 33 34 24 35 36 1.2765 1.2745 1.4231 1.458 1.5017 1.4389 1.4999 1.3999 1.5008 1.4293 1.4845 1.3997 1.4551 1.4386 1.4325 1.4326 1.4288 1.4525 1.4335 1.0954 1.4279 1.4336 1.0958 1.3879 1.0937 1.0963 1.3986 1.09 1.3949 1.0963 1.3975 1.096 1.3974 1.096 1.4281 1.0956 1.0954 1.4324 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 6 8 3 3 9 4 4 9 3 3 10 1 1 3 2 2 5 7 7 16 12 12 13 4 4 11 11 11 14 6 6 13 5 5 16 10 10 15 7 7 21 10 10 22 11 11 23 13 13 24 17 17 22 18 18 21 19 19 24 20 20 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 8 12 12 9 15 15 9 14 14 10 17 17 3 4 4 5 6 6 16 18 18 13 19 19 11 25 25 14 20 20 13 26 26 16 27 27 15 28 28 21 29 29 22 30 30 23 31 31 24 32 32 22 33 33 21 34 34 24 35 35 23 36 36 118.99 118.7541 122.2559 121.8543 119.425 118.7207 123.1972 121.1056 115.6971 119.7788 120.3007 119.9205 118.6926 124.0339 117.2735 123.0835 118.4167 118.4998 120.6677 121.4166 117.9157 119.9268 120.2485 119.8247 119.0467 121.9464 119.0069 121.3666 118.1984 120.435 118.7419 119.128 122.1301 121.1191 118.2647 120.6162 120.5511 117.3559 122.093 120.7339 118.743 120.5231 121.1066 118.425 120.4685 120.8224 118.5516 120.626 120.5803 118.9457 120.474 120.5435 118.9439 120.5126 121.1673 119.3071 119.5256 119.3818 120.542 120.0763 120.3924 120.145 119.4626 120.3488 120.1678 119.4834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 8 8 5 5 8 8 5 5 7 7 8 8 12 12 6 6 12 12 6 6 8 8 3 3 15 15 3 3 9 9 4 4 14 14 4 4 9 9 3 3 17 17 3 3 10 10 7 7 18 18 7 7 16 16 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 14 14 5 5 27 27 7 7 29 29 10 10 30 30 11 11 31 31 13 13 32 32 17 17 33 33 19 19 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 9 15 9 15 10 17 10 17 1 4 1 4 9 14 9 14 1 3 1 3 11 25 11 25 2 6 2 6 16 27 16 27 2 5 2 5 13 26 13 26 16 18 16 18 21 29 21 29 15 28 15 28 22 30 22 30 4 25 4 25 14 20 14 20 23 31 23 31 6 26 6 26 24 32 24 32 10 28 10 28 22 33 22 33 21 34 21 34 24 35 24 35 23 36 23 36 18 34 18 34 20 36 20 -179.941 0.0449 0.0885 -179.9255 -0.0393 179.9455 179.93 -0.0851 179.9246 -0.07 -0.0448 179.9606 0.0288 -179.9841 -179.9732 0.0139 180.0177 0.0125 0.0197 -179.9854 -0.011 179.9948 179.9871 -0.0072 179.9432 -0.0471 -0.0435 179.9663 -0.0137 179.9933 179.9733 -0.0198 179.9963 -0.0136 0.0092 179.9993 -0.0058 179.9972 179.9813 -0.0157 0.0038 179.9958 -179.9821 0.0099 -179.9831 0.0287 0.002 -179.9862 0.0279 -179.9749 -179.9641 0.0331 -0.0118 -180.0043 179.9802 -0.0123 0.0001 179.9942 180.002 -0.0039 0.008 -179.996 -179.9939 0.0022 179.998 -0.004 -0.0001 179.9979 -0.0051 179.9919 179.999 -0.004 -0.0023 179.9984 179.9936 -0.0057 -0.0235 -180.0206 179.9693 -0.0278 -0.0125 179.9883 179.9755 -0.0237 0.0015 -179.9959 179.9938 -0.0036 -0.0018 179.9981 180.0002 0.0001 0.0004 -179.9978 -180.0003 0.0014 0.0107 180.0081 180.01 0.0073 0.0017 -180.0001 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295767 0.000000 2.391489 3.619157 0.000000 2.350609 3.628543 2.557486 0.000000 3.593790 2.372721 1.385624 2.891401 0.000000 3.618357 2.368099 2.935343 1.428526 2.545057 0.000000 2.931304 4.808042 1.435801 3.868097 2.439333 4.362148 0.000000 1.215012 4.126673 1.500649 1.497084 2.491743 2.541198 2.556118 0.000000 4.117236 1.214135 2.531887 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|35 H 1S|2S|36 H 1S|2S 1.13242 0.85923 0.96954 0.85566 1.35147 1.08547 0.97472 0.41550 0.20373 0.33390 1.13244 0.85922 0.97265 0.84500 1.34370 1.09659 0.96547 0.40739 0.19581 0.33405 1.17429 0.81361 0.74794 0.49982 0.91580 0.92715 0.78127 -0.06063 -0.10475 0.20772 1.17429 0.81366 0.74877 0.47324 0.91947 0.92649 0.78865 -0.08636 -0.26394 0.21297 1.17432 0.81367 0.75180 0.49255 0.91459 0.93634 0.77254 -0.04353 -0.27745 0.21642 1.17428 0.81366 0.74894 0.47452 0.93104 0.91625 0.78985 -0.04776 -0.28958 0.21977 1.17431 0.81369 0.75159 0.46589 0.91168 0.93250 0.77859 -0.13935 -0.09238 0.20672 1.17448 0.81356 0.78379 0.37407 0.94454 0.86422 0.71372 0.20978 0.11650 0.15863 1.17447 0.81357 0.78492 0.36442 0.94632 0.87915 0.70050 0.29848 0.10408 0.17189 1.17433 0.81376 0.75669 0.43972 0.92476 0.92664 0.76839 -0.21221 -0.20336 0.19218 1.17432 0.81376 0.75546 0.43990 0.92815 0.92417 0.77041 -0.07151 -0.32248 0.20324 1.17434 0.81381 0.75096 0.60343 0.92020 0.96771 0.73653 0.16663 0.24795 0.21738 1.17432 0.81376 0.75510 0.44307 0.92915 0.92322 0.77075 -0.06283 -0.33457 0.20246 1.17434 0.81381 0.75127 0.60432 0.92797 0.96138 0.73460 0.19724 0.21067 0.21710 1.17433 0.81393 0.75063 0.56584 0.92322 0.96056 0.74963 0.07552 0.19683 0.21890 1.17436 0.81390 0.75402 0.56939 0.94920 0.92812 0.74653 0.21400 0.08965 0.23604 1.17435 0.81392 0.75398 0.55718 0.95547 0.92931 0.74328 0.08307 0.12577 0.21338 1.17434 0.81396 0.75283 0.54376 0.91609 0.94746 0.76823 0.11765 0.16066 0.24289 1.17435 0.81397 0.75481 0.53741 0.92656 0.94443 0.75748 0.07752 0.19472 0.23661 1.17435 0.81397 0.75493 0.53706 0.91820 0.95318 0.75685 0.07251 0.19836 0.23628 1.17438 0.81405 0.75461 0.53371 0.92604 0.94198 0.75330 -0.01130 0.14422 0.23354 1.17439 0.81409 0.75573 0.53320 0.93797 0.93090 0.75117 0.13790 -0.02805 0.23113 1.17439 0.81409 0.75576 0.52753 0.94304 0.92455 0.75229 0.07870 0.03171 0.23388 1.17439 0.81409 0.75571 0.52774 0.94911 0.91820 0.75279 0.14005 -0.03196 0.23549 0.51089 0.20124 0.51084 0.20022 0.51017 0.20229 0.51757 0.23176 0.50507 0.19223 0.51881 0.23339 0.51802 0.22759 0.51793 0.22759 0.51825 0.24507 0.51870 0.24597 0.51791 0.24402 0.51790 0.24404 -0.6291 0.8854 -1.7506 2.0601 -96.1461 -135.0060 -143.3422 -4.3233 -0.7132 0.3711 28.6853 -10.1746 -18.5108 -4.3233 -0.7132 0.3711 -26.3717 35.3086 -0.9660 3.8370 6.8619 -33.6303 0.2996 -5.4727 -20.2105 -0.9027 -8357.1013 -2062.7316 -235.8801 2.8044 -5.5842 -28.1583 32.5182 -3.9475 10.9867 -1721.3691 -1898.0551 -414.3117 4.4695 -5.0591 2.4610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517487 0.000000 2.444848 3.716994 0.000000 2.387820 3.695801 2.579568 0.000000 3.698834 2.414152 1.423088 2.902785 0.000000 3.703690 2.408408 2.977440 1.438914 2.557780 0.000000 2.981095 4.896294 1.458013 3.934639 2.482376 4.434926 0.000000 1.276547 4.242071 1.501651 1.499920 2.517168 2.568719 2.591864 0.000000 4.243006 1.274506 2.572247 2.529004 1.500824 1.484472 3.888201 2.967816 0.000000 4.429545 5.060152 2.506087 5.083137 2.846528 5.266109 1.455145 3.903104 4.343839 0.000000 4.210925 5.119846 5.045955 2.466531 5.205514 2.850775 6.375473 3.825357 4.335233 7.549457 0.000000 2.782110 4.857521 3.851811 1.399934 4.302521 2.451440 5.084845 2.495525 3.806730 6.346485 1.428849 0.000000 5.083359 4.277421 5.263031 2.863726 5.020140 2.462520 6.698419 4.363446 3.818245 7.674063 1.452513 2.483289 0.000000 4.849821 2.849740 4.377110 2.462092 3.843558 1.399684 5.834468 3.845391 2.497112 6.627314 2.478610 2.832895 1.427935 0.000000 4.922464 2.777288 2.483895 4.330048 1.429308 3.832211 2.868592 3.843139 2.481072 2.451649 6.586786 5.729981 6.267383 4.977606 0.000000 5.207733 4.165079 2.870075 5.218466 2.446610 5.001020 2.499902 4.370536 3.774884 1.432530 7.612925 6.590843 7.463214 6.243507 1.387904 0.000000 2.818371 6.227187 2.557994 4.561363 3.828633 5.395472 1.438620 3.065605 5.127106 2.470956 6.836108 5.438277 7.423618 6.772306 4.304860 3.788799 0.000000 5.376621 6.451973 3.822139 6.390593 4.278963 6.676492 2.503974 5.094766 5.775295 1.432557 8.850417 7.584463 9.059579 8.047768 3.752346 2.479044 2.836327 0.000000 5.110569 6.522929 6.333042 3.784178 6.607247 4.284095 7.587662 4.997416 5.768565 8.836300 1.433546 2.502859 2.486819 3.783115 8.002240 8.989703 7.877354 10.087062 0.000000 6.480435 5.199343 6.669381 4.297009 6.319151 3.782727 8.113531 5.796481 5.001174 9.043138 2.488387 3.787574 1.433571 2.504305 7.481894 8.739306 8.857189 10.443452 2.845470 0.000000 4.141164 7.363675 3.827704 5.958294 4.951293 6.746718 2.470753 4.463871 6.348987 2.829600 8.226969 6.821928 8.819207 8.134536 5.120652 4.262057 1.398584 2.437172 9.239015 10.252691 0.000000 5.271843 7.472042 4.337829 6.761696 5.145945 7.311600 2.880916 5.326347 6.634818 2.458809 9.151541 7.793935 9.567489 8.710154 4.909781 3.759663 2.462263 1.394907 10.271661 10.988087 1.428066 0.000000 6.471258 7.125461 7.504922 4.925500 7.602358 5.123307 8.823856 6.253479 6.574461 10.008235 2.458978 3.774703 2.849666 4.277223 8.945178 10.033376 9.205047 11.306084 1.397522 2.455023 10.579760 11.567795 0.000000 7.062126 6.554808 7.650455 5.133203 7.478327 4.920913 9.056575 6.591764 6.250346 10.101072 2.851500 4.280068 2.458451 3.774875 8.715793 9.921652 9.643227 11.468069 2.455657 1.397406 11.040054 11.894827 1.432379 0.000000 2.410032 5.808595 4.154251 2.146874 4.904161 3.436651 5.168419 2.661438 4.674042 6.543956 2.197121 1.095437 3.483360 3.928079 6.322487 7.008649 5.224038 7.655541 2.755731 4.680557 6.549208 7.666611 4.146277 4.939577 0.000000 5.810117 2.503229 4.987018 3.444858 4.167653 2.147704 6.415309 4.714530 2.678420 7.013990 3.481367 3.928331 2.198564 1.095833 5.061594 6.413271 7.490114 8.446517 4.679846 2.761784 8.809805 9.245673 4.941693 4.151834 5.023270 0.000000 5.841465 2.366806 3.450909 4.891359 2.162352 4.089591 3.961400 4.679441 2.610611 3.457218 6.935744 6.268366 6.390056 5.006187 1.093700 2.176102 5.398307 4.652354 8.369004 7.468672 6.192893 5.892487 9.179204 8.779780 6.987523 4.850188 0.000000 6.287160 4.806819 3.966330 6.282062 3.444864 5.963983 3.485906 5.466776 4.642882 2.182743 8.646528 7.664032 8.414804 7.139019 2.161858 1.096278 4.652333 2.686987 10.037872 9.643316 4.877809 4.078372 11.046396 10.868281 8.102415 7.195037 2.525829 0.000000 2.046094 6.483593 2.784692 4.175660 4.192901 5.245148 2.179545 2.710484 5.283308 3.458013 6.239842 4.812957 7.007697 6.554295 4.956503 4.671107 1.089954 3.926269 7.151603 8.429737 2.165634 3.451013 8.516749 9.086498 4.424366 7.390123 6.029824 5.612151 0.000000 6.423906 6.843723 4.685315 7.263570 4.889526 7.395264 3.487434 6.048036 6.342442 2.180679 9.729998 8.514653 9.827977 8.727422 4.067944 2.683629 3.932542 1.096305 11.009879 11.177974 3.439511 2.169272 12.188839 12.265868 8.655315 9.016702 4.785797 2.423929 5.022495 0.000000 4.929999 7.268246 6.536140 4.126839 7.027689 4.921222 7.660677 5.094570 6.384542 8.996958 2.185676 2.731813 3.477120 4.660502 8.451826 9.317431 7.747906 10.159506 1.096022 3.941491 9.057465 10.194362 2.169779 3.453254 2.528230 5.631165 8.934595 10.394063 6.911644 11.138348 0.000000 7.238987 5.034584 7.102665 4.935443 6.540648 4.129065 8.560657 6.419647 5.110648 9.352577 3.478249 4.665166 2.185694 2.734901 7.559824 8.884475 9.436096 10.777027 3.941508 1.096042 10.816420 11.439600 3.453058 2.170101 5.632590 2.536627 7.386803 9.709033 9.111035 11.429728 5.037528 0.000000 4.529329 8.344147 4.712416 6.600845 5.931630 7.532128 3.457752 5.105348 7.275444 3.925238 8.727171 7.300559 9.456892 8.894935 6.193036 5.357677 2.157916 3.426224 9.619085 10.885886 1.095640 2.186767 10.992840 11.572547 6.874175 9.641017 7.271935 5.954518 2.487618 4.342630 9.317187 11.522768 0.000000 6.265346 8.508252 5.433214 7.844611 6.213423 8.406647 3.976204 6.396642 7.708202 3.454982 10.218763 8.848260 10.658762 9.804987 5.880861 4.644752 3.448756 2.167616 11.312647 12.080838 2.192516 1.095385 12.622829 12.976455 8.672687 10.331435 6.813998 4.775909 4.348798 2.510041 11.195326 12.534851 2.516971 0.000000 7.247861 8.220676 8.472245 5.902553 8.644828 6.194308 9.748705 7.160428 7.654826 10.978234 3.453067 4.664910 3.944829 5.372468 10.004041 11.063498 10.032993 12.245293 2.165648 3.439580 11.385981 12.435522 1.095264 2.189655 4.855521 6.019700 10.262612 12.089413 9.278193 13.155888 2.503399 4.349029 11.727404 13.473001 0.000000 8.157367 7.341441 8.697211 6.204820 8.452962 5.899609 10.115640 7.673628 7.163096 11.126076 3.946648 5.375292 3.452826 4.666246 9.642528 10.885331 10.729909 12.506314 3.440201 2.165778 12.127493 12.964738 2.189873 1.095253 6.017158 4.862993 9.630551 11.802948 10.181252 13.280585 4.349057 2.504300 12.666977 14.049239 2.510142 0.000000 0.6568448 0.1302126 0.1086700 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= 252 252 252 252 252 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11958 LenP2D= 38525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.23D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -994.398523888615 -994.496445711265 -0.097921822650 -994.589190535627 -0.092744824362 -994.059335392027 0.529855143600 -994.674972701231 -0.615637309205 -994.713884785307 -0.038912084076 -994.714447945551 -0.000563160244 -994.714475537144 -0.000027591592 -994.714489066902 -0.000013529758 -994.714465774638 0.000023292264 -994.714465372967 0.000000401671 -994.714466023322 -0.000000650356 -994.714466079588 -0.000000056265 -994.714466115087 -0.000000035499 -994.714466115901 -0.000000000814 -994.714466115908 -0.000000000007 -994.714466115939 -0.000000000030 -994.714466116 17 9.909459572339e+02 -5.891038923839e+03 2.117536257935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47506237e-01 3.48328044e-01 -6.88734216e-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 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009561058 0.077420480 0.023464029 -0.012839574 -0.079341298 0.010582035 -0.002294439 0.017807700 0.000123807 0.012796654 -0.005738259 0.000508514 -0.006997409 -0.018751211 -0.000744413 0.013339986 -0.001148435 0.001101604 -0.002918587 0.012135655 0.002879512 -0.012200402 -0.068756084 -0.020182125 0.010773796 0.071326800 -0.010204347 0.014268588 -0.006703245 -0.002561877 0.006526676 0.018250092 0.001104782 -0.015548914 0.011284086 -0.000915822 -0.000845416 -0.019591970 -0.000318224 -0.019143506 -0.004349672 -0.001675024 -0.009053351 -0.011494713 0.001771627 0.010767809 0.001351106 -0.001414523 -0.022128626 0.004928340 0.002828406 -0.005741769 -0.017604643 -0.000071531 0.014925698 0.005950248 0.001872760 0.011513979 -0.011218511 0.001280291 0.018637861 0.004487910 -0.003128837 0.007145421 0.017711399 0.000175898 -0.016562613 -0.000851844 -0.002124726 -0.015085320 0.007086979 -0.001830136 0.001810363 -0.000202445 0.000360827 0.001707667 -0.000723829 0.000291853 -0.000984791 0.000981544 0.000159752 0.002821449 -0.002044336 -0.000716611 0.004042128 -0.004037219 -0.000466204 0.003213537 -0.003283611 -0.000815660 0.000641382 0.003962125 0.000136293 -0.000863124 -0.003889366 -0.000164627 -0.000312248 0.003861570 0.000046472 0.004442578 0.000115295 -0.000696054 -0.002231014 0.003004774 -0.000229515 -0.003185524 -0.001935413 -0.000428208 0.079341298 0.016676912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.731765556615 -994.731787060680 -0.000021504065 -994.731786534731 0.000000525949 -994.731787189812 -0.000000655081 -994.731787219385 -0.000000029573 -994.731787221891 -0.000000002506 -994.731787222015 -0.000000000124 -994.731787222056 -0.000000000041 -994.731787221989 0.000000000067 -994.731787222 9 9.897478331259e+02 -5.848009275147e+03 2.096784486603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759956 -18.759028 -9.999520 -9.996374 -9.943041 -9.938280 -9.937835 -9.937625 -9.936730 -9.934049 -9.933248 -9.932566 -9.927311 -9.927048 -9.926574 -9.926569 -9.925776 -9.925574 -9.924956 -9.920173 -9.919091 -9.918466 -9.916735 -9.906885 -0.954140 -0.952336 -0.817791 -0.811487 -0.778098 -0.762523 -0.727657 -0.723028 -0.705365 -0.690400 -0.677541 -0.669761 -0.620688 -0.610408 -0.584920 -0.566990 -0.561408 -0.553199 -0.523739 -0.516581 -0.488531 -0.477158 -0.468380 -0.457833 -0.440091 -0.434563 -0.418251 -0.412059 -0.408058 -0.401166 -0.399694 -0.390330 -0.388202 -0.379763 -0.373931 -0.370146 -0.366717 -0.364758 -0.356703 -0.348165 -0.347903 -0.337692 -0.323051 -0.313808 -0.309320 -0.307412 -0.305506 -0.293638 -0.274780 -0.266847 -0.244040 -0.237440 -0.216968 -0.215098 -0.213228 -0.207621 -0.139097 -0.107782 -0.077138 -0.063438 -0.042787 -0.032119 -0.011783 0.005302 0.035690 0.076840 0.090034 0.097971 0.099616 0.105891 0.111259 0.115579 0.118730 0.122406 0.125270 0.126742 0.142206 0.145857 0.151575 0.164465 0.171451 0.179678 0.181868 0.189843 0.198966 0.202579 0.204571 0.213034 0.218808 0.227230 0.232084 0.236026 0.237977 0.238930 0.249198 0.253752 0.257737 0.266364 0.270422 0.275179 0.275532 0.291211 0.292331 0.296989 0.301954 0.306304 0.313387 0.320118 0.321846 0.325003 0.332958 0.334825 0.343584 0.349376 0.351975 0.353132 0.354863 0.355277 0.359204 0.360113 0.367245 0.367749 0.375419 0.378349 0.385596 0.386835 0.390383 0.396292 0.398228 0.398943 0.405682 0.405974 0.411143 0.419703 0.427420 0.430009 0.436122 0.455774 0.464853 0.474773 0.485526 0.492378 0.494053 0.494309 0.500590 0.510721 0.511871 0.522290 0.533998 0.540850 0.554192 0.566613 0.576693 0.578008 0.587890 0.596515 0.609119 0.618841 0.619040 0.625393 0.642256 0.645821 0.670112 0.677052 0.690931 0.710645 0.720520 0.741194 0.765271 0.769051 0.780296 0.790489 0.803374 0.829432 0.845169 0.872306 0.886501 0.889609 0.908336 0.923934 0.929382 0.941965 0.949033 0.969007 0.976517 0.985424 0.995913 1.006537 1.017899 1.022551 1.030877 1.045750 1.078128 1.088924 1.115174 1.131038 1.135257 1.152054 1.160174 1.176262 1.200830 1.203017 1.219732 1.241446 1.250165 1.254309 1.277824 1.283882 1.349536 1.388108 1.424280 1.431137 1.449722 1.493019 1.673542 1.760069 22.220127 22.392977 22.448415 22.479325 22.519566 22.553504 22.565141 22.576859 22.596330 22.621365 22.643755 22.656348 22.677651 22.694329 22.704860 22.719553 22.756137 22.759869 22.761591 22.772554 22.792741 22.799412 41.537094 41.570517 29.117056 29.116780 15.954526 15.953832 15.952896 15.952201 15.953475 15.952719 15.953812 15.953208 15.951529 15.951118 15.955537 15.955509 15.952471 15.953304 15.954287 15.954429 15.952414 15.955149 15.954212 15.952935 15.955207 15.953461 2.571826 2.612433 1.526143 1.496083 1.559008 1.526937 1.594097 1.629331 1.632417 1.689079 1.693159 1.653700 1.777031 1.540769 1.548956 1.562738 1.422274 1.377963 1.609220 1.558722 1.163949 1.517757 1.323024 1.248322 1.486938 1.508888 1.387152 1.359446 1.455600 1.452266 1.055852 1.395841 1.312857 1.504455 1.712941 1.822831 0.934098 1.693669 1.478332 1.118581 1.452364 1.667604 1.584952 1.561192 1.466325 1.041153 1.590302 1.319658 1.149100 1.311529 1.398242 1.255284 2.368731 1.348686 1.240655 2.391384 1.818328 1.485333 1.461997 1.503446 1.522063 1.497381 1.572297 1.852963 1.684513 1.843900 1.221258 1.247468 1.215005 1.236277 1.429505 1.751445 1.136015 1.245598 1.236587 1.201145 1.408898 1.998516 1.435300 1.494881 2.048702 1.344457 1.382472 1.395021 1.581153 1.432785 1.301003 1.413400 1.277912 1.229602 1.214790 1.392407 1.249185 1.386272 1.370341 1.271994 1.836797 1.422820 1.320224 2.144793 1.436804 1.637767 1.346444 1.906607 1.377474 2.182229 1.691049 1.375325 1.966946 1.959470 1.418062 1.947717 1.916688 1.704460 1.406717 1.944162 1.743023 1.470928 1.928089 2.101213 1.915437 1.435604 1.571087 1.487262 1.779240 2.206446 1.483733 1.528582 2.080210 1.971961 2.156763 1.465784 2.184684 2.539178 1.504049 2.088190 2.156428 2.003707 2.088774 1.514718 1.523426 2.350418 1.520477 2.745726 2.479455 2.250839 1.553417 2.320902 2.644532 1.525390 2.478062 2.499987 2.201060 1.614945 2.478265 2.393346 2.330688 1.687290 2.253090 3.083493 2.709276 2.946352 2.867076 2.938734 2.874571 2.713444 2.157114 2.383850 2.357472 2.650749 2.232166 2.215351 2.288185 2.513482 2.515372 2.413720 2.701415 2.705105 2.804759 2.636179 2.849097 2.883813 2.735169 2.770368 2.833842 2.796532 2.965371 2.755171 2.809813 2.867110 2.937381 2.722789 2.728339 2.930695 2.899968 3.059929 2.664040 2.758357 2.870824 2.950975 2.972961 2.997217 2.895105 2.919837 3.215041 2.875192 2.977410 2.843944 2.945268 2.924145 2.905745 2.927501 2.898006 3.027038 5.065384 5.147089 57.415639 57.409389 57.410749 57.408127 57.413093 57.398158 57.400673 57.409839 57.412894 57.412562 57.410837 57.401337 57.400431 57.401471 57.401973 57.396753 57.393635 57.389788 57.387247 57.400811 57.385058 57.381082 105.845234 105.840341 9.897478331259D+02 PT4728.200S 2017-10-17T09:47:51.000+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 35 36 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.181639 -0.152317 0.097776 0.292771 0.248758 0.269030 0.196771 -0.153278 -0.237805 0.419103 0.384565 -0.598932 0.385584 -0.592691 -0.429386 -0.475203 -0.349708 -0.437871 -0.417867 -0.415689 -0.264521 -0.238422 -0.235939 -0.235617 0.287869 0.288946 0.287533 0.250672 0.302703 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1.44972 1.49302 1.67354 1.76007 22.22013 22.39298 22.44841 22.47932 22.51957 22.55350 22.56514 22.57686 22.59633 22.62136 22.64376 22.65635 22.67765 22.69433 22.70486 22.71955 22.75614 22.75987 22.76159 22.77255 22.79274 22.79941 41.53709 41.57052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1.17435 0.81393 0.75133 0.57777 0.92192 0.96237 0.73736 0.08223 0.19428 0.21919 1.17439 0.81391 0.75363 0.58785 0.94972 0.92516 0.73316 0.21232 0.08392 0.23929 1.17438 0.81394 0.75476 0.57507 0.95342 0.93176 0.72718 0.06957 0.13631 0.22473 1.17437 0.81398 0.75219 0.56382 0.91724 0.94002 0.75786 0.10502 0.16091 0.24876 1.17439 0.81398 0.75432 0.55821 0.92052 0.94121 0.74825 0.07541 0.18879 0.24205 1.17439 0.81399 0.75439 0.55723 0.91427 0.94744 0.74823 0.06747 0.19519 0.24190 1.17442 0.81407 0.75530 0.54237 0.92133 0.93891 0.74119 -0.01749 0.13417 0.24464 1.17442 0.81411 0.75568 0.54486 0.94085 0.92117 0.74117 0.13114 -0.02166 0.23891 1.17442 0.81412 0.75601 0.53864 0.93748 0.91985 0.74326 0.07956 0.02934 0.24046 1.17442 0.81412 0.75597 0.53851 0.94548 0.91164 0.74380 0.13467 -0.02646 0.24056 0.50874 0.19493 0.50915 0.19663 0.50892 0.19593 0.51505 0.23741 0.50575 0.17661 0.51568 0.23891 0.51493 0.23210 0.51487 0.23242 0.51538 0.25160 0.51551 0.25094 0.51516 0.24945 0.51513 0.24940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.231694 -0.195576 0.134521 0.289599 0.269001 0.305962 0.194190 -0.168715 -0.270669 0.422141 0.395731 -0.598248 0.398132 -0.593395 -0.434719 -0.473355 -0.361109 -0.434163 -0.417131 -0.414479 -0.248914 -0.240641 -0.233152 -0.232713 0.296334 0.294217 0.295150 0.247535 0.317635 0.245408 0.252974 0.252705 0.233025 0.233545 0.235396 0.235473 0.00000 -2.43810841e-01 3.04105731e-01 1.39973580e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6197 0.7730 0.0036 0.9907 -91.1449 -137.3003 -143.2711 -4.7399 -0.0567 -0.0195 32.7606 -13.3949 -19.3657 -4.7399 -0.0567 -0.0195 -25.4847 31.3265 23.7564 4.1089 6.4612 5.0752 0.4933 -4.7644 7.8424 0.1627 -8503.2150 -2138.5926 -158.7428 -11.0579 4.4748 -47.3045 -7.4527 6.9257 -5.3825 -1772.9063 -1994.6104 -400.5821 0.8859 1.0310 0.4820 0 -994.7317872 6.717E-9 1.453E-5 24.3566685,-9.9587557,-14.3979128,-3.5239775,-0.0421651,-0.0144635 C01 [X(C22H12O2)] -0.2438108 0.3041057 0.0013997 @ 0.000022477 -0.000025787 0.000001927 -0.000015684 0.000013466 0.000006566 -0.000003852 0.000021031 0.000031636 0.000003975 0.000035182 0.000012604 -0.000012243 -0.000014279 -0.000007356 -0.000006490 -0.000035748 0.000001012 -0.000003315 -0.000004995 -0.000004760 0.000001310 -0.000043611 -0.000027412 -0.000002870 0.000052840 -0.000001565 0.000008080 -0.000003054 -0.000005109 0.000011240 0.000016387 -0.000000522 -0.000011015 -0.000018806 -0.000010613 0.000004431 -0.000013271 0.000000681 -0.000004233 0.000025455 0.000000035 0.000041916 0.000020004 -0.000009153 -0.000038723 -0.000006972 0.000009601 0.000019322 -0.000034231 0.000009501 -0.000004492 0.000007021 0.000003755 -0.000010382 -0.000007690 0.000001896 -0.000009259 0.000021696 0.000001447 0.000000365 -0.000003618 0.000000233 -0.000018790 -0.000014962 -0.000003920 0.000013891 -0.000004199 -0.000001284 0.000015705 0.000013297 0.000000416 0.000010238 0.000000201 -0.000000820 0.000002223 -0.000000916 0.000001735 -0.000001521 -0.000002163 0.000005718 -0.000011030 -0.000003849 -0.000009037 0.000000265 0.000007476 -0.000007294 -0.000003045 0.000004235 0.000000300 -0.000003699 -0.000002298 -0.000001760 -0.000006308 0.000015732 0.000000562 -0.000002720 -0.000012641 0.000004243 -0.000003662 -0.000014926 -0.000002118 0.000010683 0.000008016 -0.000000948 0.000007214 0.000005976 -0.000000195 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182301 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C22H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19561.inp" -scrdir="/scratch/" chk=000182301-Freq.chk nprocshared=4 mem=3GB #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 000182301 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000053 0.000015 0.006460 0.001653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213808e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.7451909091 264 624 264 80 80 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517487 0.000000 2.444848 3.716994 0.000000 2.387820 3.695800 2.579567 0.000000 3.698833 2.414151 1.423088 2.902784 0.000000 3.703689 2.408408 2.977440 1.438914 2.557780 0.000000 2.981095 4.896293 1.458013 3.934639 2.482376 4.434927 0.000000 1.276547 4.242070 1.501651 1.499920 2.517168 2.568719 2.591864 0.000000 4.243005 1.274506 2.572247 2.529003 1.500824 1.484472 3.888201 2.967815 0.000000 4.429545 5.060152 2.506088 5.083136 2.846528 5.266109 1.455145 3.903104 4.343839 0.000000 4.210925 5.119847 5.045956 2.466532 5.205515 2.850776 6.375473 3.825357 4.335233 7.549457 0.000000 2.782109 4.857521 3.851810 1.399934 4.302521 2.451439 5.084845 2.495525 3.806729 6.346485 1.428849 0.000000 5.083358 4.277421 5.263031 2.863726 5.020140 2.462520 6.698418 4.363446 3.818244 7.674063 1.452513 2.483290 0.000000 4.849821 2.849740 4.377110 2.462093 3.843558 1.399685 5.834468 3.845391 2.497112 6.627315 2.478611 2.832895 1.427935 0.000000 4.922464 2.777288 2.483895 4.330048 1.429308 3.832211 2.868592 3.843139 2.481072 2.451648 6.586787 5.729981 6.267383 4.977606 0.000000 5.207733 4.165079 2.870075 5.218466 2.446609 5.001021 2.499902 4.370536 3.774885 1.432530 7.612925 6.590843 7.463213 6.243507 1.387904 0.000000 2.818371 6.227187 2.557994 4.561363 3.828632 5.395472 1.438620 3.065604 5.127105 2.470957 6.836108 5.438277 7.423618 6.772306 4.304859 3.788799 0.000000 5.376621 6.451972 3.822139 6.390593 4.278962 6.676492 2.503974 5.094766 5.775295 1.432557 8.850418 7.584463 9.059578 8.047768 3.752345 2.479043 2.836327 0.000000 5.110568 6.522929 6.333043 3.784179 6.607247 4.284095 7.587662 4.997416 5.768565 8.836300 1.433546 2.502859 2.486819 3.783116 8.002240 8.989704 7.877354 10.087062 0.000000 6.480434 5.199343 6.669381 4.297009 6.319151 3.782727 8.113531 5.796481 5.001174 9.043139 2.488388 3.787574 1.433572 2.504305 7.481894 8.739306 8.857189 10.443452 2.845470 0.000000 4.141165 7.363675 3.827704 5.958294 4.951293 6.746718 2.470753 4.463871 6.348987 2.829600 8.226970 6.821928 8.819206 8.134537 5.120651 4.262056 1.398585 2.437172 9.239015 10.252692 0.000000 5.271843 7.472041 4.337829 6.761695 5.145944 7.311600 2.880916 5.326346 6.634818 2.458809 9.151541 7.793935 9.567488 8.710154 4.909780 3.759662 2.462263 1.394907 10.271660 10.988087 1.428065 0.000000 6.471258 7.125461 7.504922 4.925500 7.602359 5.123307 8.823857 6.253480 6.574461 10.008235 2.458978 3.774703 2.849666 4.277223 8.945178 10.033376 9.205047 11.306083 1.397522 2.455023 10.579760 11.567795 0.000000 7.062126 6.554809 7.650455 5.133203 7.478328 4.920913 9.056576 6.591764 6.250346 10.101072 2.851500 4.280068 2.458451 3.774875 8.715794 9.921652 9.643227 11.468069 2.455657 1.397407 11.040054 11.894827 1.432378 0.000000 2.410032 5.808595 4.154251 2.146875 4.904161 3.436650 5.168420 2.661439 4.674041 6.543956 2.197121 1.095436 3.483359 3.928079 6.322487 7.008649 5.224038 7.655541 2.755730 4.680557 6.549209 7.666611 4.146277 4.939576 0.000000 5.810117 2.503230 4.987018 3.444858 4.167654 2.147705 6.415309 4.714531 2.678420 7.013991 3.481367 3.928331 2.198564 1.095833 5.061595 6.413271 7.490114 8.446517 4.679846 2.761784 8.809806 9.245673 4.941693 4.151834 5.023270 0.000000 5.841465 2.366806 3.450910 4.891359 2.162352 4.089592 3.961400 4.679441 2.610611 3.457218 6.935744 6.268366 6.390056 5.006188 1.093701 2.176102 5.398308 4.652354 8.369004 7.468673 6.192893 5.892487 9.179204 8.779780 6.987523 4.850188 0.000000 6.287161 4.806819 3.966330 6.282061 3.444864 5.963984 3.485906 5.466776 4.642883 2.182743 8.646528 7.664032 8.414804 7.139019 2.161857 1.096278 4.652333 2.686987 10.037872 9.643316 4.877809 4.078373 11.046396 10.868281 8.102415 7.195037 2.525828 0.000000 2.046094 6.483593 2.784692 4.175660 4.192901 5.245148 2.179545 2.710484 5.283308 3.458014 6.239842 4.812956 7.007697 6.554295 4.956503 4.671107 1.089954 3.926269 7.151603 8.429737 2.165634 3.451013 8.516748 9.086497 4.424366 7.390123 6.029824 5.612152 0.000000 6.423906 6.843722 4.685315 7.263569 4.889526 7.395264 3.487434 6.048036 6.342441 2.180679 9.729998 8.514653 9.827977 8.727422 4.067943 2.683628 3.932542 1.096305 11.009879 11.177974 3.439511 2.169272 12.188839 12.265868 8.655315 9.016702 4.785797 2.423929 5.022496 0.000000 4.929998 7.268246 6.536140 4.126840 7.027689 4.921222 7.660677 5.094570 6.384542 8.996958 2.185675 2.731813 3.477120 4.660502 8.451826 9.317431 7.747905 10.159506 1.096022 3.941492 9.057466 10.194361 2.169780 3.453254 2.528230 5.631165 8.934595 10.394063 6.911644 11.138348 0.000000 7.238987 5.034584 7.102665 4.935443 6.540649 4.129065 8.560657 6.419647 5.110648 9.352577 3.478249 4.665167 2.185694 2.734901 7.559824 8.884475 9.436095 10.777027 3.941509 1.096042 10.816420 11.439600 3.453058 2.170102 5.632589 2.536627 7.386803 9.709033 9.111035 11.429727 5.037529 0.000000 4.529329 8.344146 4.712416 6.600845 5.931629 7.532128 3.457752 5.105348 7.275444 3.925238 8.727171 7.300559 9.456891 8.894935 6.193035 5.357677 2.157916 3.426224 9.619085 10.885886 1.095640 2.186767 10.992840 11.572546 6.874175 9.641017 7.271935 5.954518 2.487618 4.342630 9.317186 11.522767 0.000000 6.265346 8.508251 5.433213 7.844610 6.213422 8.406647 3.976204 6.396641 7.708201 3.454981 10.218763 8.848259 10.658761 9.804987 5.880860 4.644752 3.448756 2.167615 11.312646 12.080838 2.192515 1.095385 12.622829 12.976455 8.672687 10.331435 6.813998 4.775909 4.348798 2.510041 11.195325 12.534850 2.516971 0.000000 7.247861 8.220676 8.472245 5.902554 8.644829 6.194308 9.748706 7.160429 7.654826 10.978234 3.453067 4.664911 3.944830 5.372469 10.004041 11.063499 10.032993 12.245293 2.165648 3.439580 11.385981 12.435522 1.095265 2.189654 4.855521 6.019700 10.262612 12.089413 9.278193 13.155888 2.503399 4.349030 11.727404 13.473001 0.000000 8.157366 7.341441 8.697210 6.204820 8.452962 5.899609 10.115639 7.673627 7.163095 11.126076 3.946648 5.375291 3.452826 4.666246 9.642528 10.885331 10.729908 12.506313 3.440201 2.165778 12.127493 12.964737 2.189872 1.095253 6.017157 4.862992 9.630551 11.802948 10.181251 13.280584 4.349056 2.504301 12.666976 14.049238 2.510142 0.000000 C22H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,22,21,18,20,19,17,16,15,14,12,10,13,11,7,5,6,4,3,9,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:36O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s1s3s4;s2s5s6;s7;;s4s11;s11;s6s13;s5;s10s15;s7;s10;s11;s13;s17;s18s21;s19;s20s23;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6568449 0.1302126 0.1086700 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= 14196 NPrTT= 74460 LenC2= 11958 LenP2D= 38525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.23D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 250 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -994.427464802967 -994.510543314517 -0.083078511550 -994.592621374443 -0.082078059926 -994.120591799242 0.472029575200 -994.700016016225 -0.579424216983 -994.729929451462 -0.029913435237 -994.731635635962 -0.001706184500 -994.731706087933 -0.000070451971 -994.731725738147 -0.000019650214 -994.731732289811 -0.000006551664 -994.731735276637 -0.000002986827 -994.731740268687 -0.000004992050 -994.731743055980 -0.000002787292 -994.731779153364 -0.000036097384 -994.731791559417 -0.000012406054 -994.731791494317 0.000000065100 -994.731791565669 -0.000000071352 -994.731791567875 -0.000000002206 -994.731791568133 -0.000000000258 -994.731791568208 -0.000000000075 -994.731791568235 -0.000000000027 -994.731791568 21 9.897478030583e+02 -5.848009254050e+03 2.096784468514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.91D+03 2.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 4.61D+02 3.27D+00. 108 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.96D+00 1.24D-01. 108 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.62D-03 4.06D-03. 97 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.29D-07 3.71D-05. 23 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.84D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.65D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 554 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 513.951 -2.602 272.390 -0.007 -0.005 88.125 988.679 -13.590 768.120 -0.047 0.038 136.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4798.100S 2017-10-17T10:08:03.000+02:00 -18.75996 -18.75903 -9.99952 -9.99637 -9.94304 -9.93828 -9.93784 -9.93763 -9.93673 -9.93405 -9.93325 -9.93257 -9.92731 -9.92705 -9.92657 -9.92657 -9.92578 -9.92557 -9.92496 -9.92017 -9.91909 -9.91847 -9.91674 -9.90689 -0.95414 -0.95234 -0.81779 -0.81149 -0.77810 -0.76252 -0.72766 -0.72303 -0.70537 -0.69040 -0.67754 -0.66976 -0.62069 -0.61041 -0.58492 -0.56699 -0.56141 -0.55320 -0.52374 -0.51658 -0.48853 -0.47716 -0.46838 -0.45783 -0.44009 -0.43456 -0.41825 -0.41206 -0.40806 -0.40117 -0.39969 -0.39033 -0.38820 -0.37976 -0.37393 -0.37015 -0.36672 -0.36476 -0.35670 -0.34817 -0.34790 -0.33769 -0.32305 -0.31381 -0.30932 -0.30741 -0.30551 -0.29364 -0.27478 -0.26685 -0.24404 -0.23744 -0.21697 -0.21510 -0.21323 -0.20762 -0.13910 -0.10778 -0.07714 -0.06344 -0.04279 -0.03212 -0.01178 0.00530 0.03569 0.07684 0.09003 0.09797 0.09962 0.10589 0.11126 0.11558 0.11873 0.12241 0.12527 0.12674 0.14221 0.14586 0.15157 0.16446 0.17145 0.17968 0.18187 0.18984 0.19897 0.20258 0.20457 0.21303 0.21881 0.22723 0.23208 0.23603 0.23797 0.23893 0.24920 0.25375 0.25774 0.26636 0.27042 0.27518 0.27553 0.29121 0.29233 0.29699 0.30195 0.30630 0.31338 0.32012 0.32185 0.32500 0.33296 0.33482 0.34358 0.34938 0.35198 0.35313 0.35486 0.35527 0.35920 0.36011 0.36724 0.36775 0.37542 0.37835 0.38560 0.38683 0.39038 0.39629 0.39823 0.39894 0.40568 0.40597 0.41114 0.41970 0.42742 0.43001 0.43612 0.45577 0.46485 0.47477 0.48553 0.49238 0.49405 0.49431 0.50059 0.51072 0.51187 0.52229 0.53400 0.54085 0.55419 0.56661 0.57669 0.57801 0.58789 0.59651 0.60912 0.61884 0.61904 0.62539 0.64226 0.64582 0.67011 0.67705 0.69093 0.71064 0.72052 0.74119 0.76527 0.76905 0.78030 0.79049 0.80338 0.82943 0.84517 0.87231 0.88650 0.88961 0.90834 0.92393 0.92938 0.94196 0.94903 0.96901 0.97651 0.98542 0.99591 1.00654 1.01790 1.02255 1.03087 1.04575 1.07813 1.08892 1.11517 1.13104 1.13526 1.15205 1.16018 1.17626 1.20083 1.20302 1.21973 1.24145 1.25017 1.25431 1.27782 1.28388 1.34954 1.38811 1.42428 1.43114 1.44972 1.49302 1.67354 1.76007 22.22013 22.39298 22.44841 22.47932 22.51957 22.55350 22.56514 22.57686 22.59633 22.62136 22.64375 22.65635 22.67765 22.69433 22.70486 22.71955 22.75614 22.75987 22.76159 22.77255 22.79274 22.79941 41.53709 41.57052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.231693 -0.195575 0.134517 0.289606 0.268997 0.305950 0.194192 -0.168710 -0.270673 0.422140 0.395732 -0.598248 0.398129 -0.593391 -0.434717 -0.473350 -0.361107 -0.434165 -0.417132 -0.414477 -0.248914 -0.240641 -0.233153 -0.232713 0.296334 0.294218 0.295150 0.247534 0.317633 0.245409 0.252974 0.252706 0.233024 0.233546 0.235397 0.235474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.231693 -0.195575 0.134517 0.289606 0.268997 0.305950 0.194192 -0.168710 -0.270673 0.422140 0.395732 -0.301914 0.398129 -0.299173 -0.139568 -0.225816 -0.043474 -0.188756 -0.164158 -0.161771 -0.015890 -0.007096 0.002244 0.002761 0.00000 -2.43049027e-01 -3.04718182e-01 7.11573254e-04 5.13951295e+02 -2.60231070e+00 2.72389583e+02 -7.25614025e-03 -5.28593145e-03 8.81252647e+01 -0.7375 -0.0008 -0.0003 0.0006 6.1090 12.3317 26.5933 53.8496 83.8418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5625 53.8213 83.8382 98.8167 109.2373 120.1963 204.3683 221.8790 223.6207 237.4170 266.2212 294.0616 333.8821 352.0745 376.3005 395.6194 409.7486 445.5845 458.8594 475.3395 480.3998 509.3942 519.8296 528.3081 540.1614 579.8633 603.9022 609.4594 638.3947 654.8119 677.4504 700.9407 736.5352 752.2241 767.1568 768.1393 779.3673 785.9498 791.4269 836.0264 851.8577 860.1160 875.0825 901.4375 907.7949 917.2236 948.1114 974.6856 983.4845 984.2089 994.4166 1000.6881 1015.5195 1019.6283 1021.5191 1030.5878 1041.6241 1111.5149 1145.8026 1151.7260 1168.4285 1175.8023 1177.3554 1203.1096 1227.6882 1239.7197 1242.6660 1271.3426 1274.8244 1303.9261 1330.5799 1350.4802 1401.9058 1407.5932 1415.4277 1423.5429 1431.9690 1441.8040 1451.8781 1458.7139 1503.6110 1507.7591 1526.5018 1540.4057 1562.9178 1584.4393 1596.5938 1604.2984 1622.5874 1634.5662 3125.0380 3128.4996 3131.1681 3134.2918 3139.2026 3143.1090 3147.6409 3149.5402 3160.4755 3166.8877 3168.0434 3198.6289 7.7132 4.7042 5.8269 7.3417 4.9930 5.7597 4.4970 6.3581 6.0992 4.2529 6.9699 5.3423 9.4765 5.4392 10.6912 3.4663 3.5037 6.4863 9.6259 4.4121 2.6243 3.8689 7.6432 3.4507 6.9262 7.0991 4.0457 7.0677 6.8344 6.7575 4.5523 7.1221 2.2800 6.1682 1.2439 5.2013 3.0248 2.0646 2.7990 6.1757 1.5923 5.7174 1.4034 2.6511 1.6690 5.5268 1.4040 1.7783 1.4248 1.4725 4.3809 1.3808 1.4008 1.3214 2.3611 3.9148 2.3523 2.4394 1.5908 1.6010 1.4582 1.0903 1.1319 1.7958 1.5368 2.7480 1.9191 1.9168 1.7288 4.3141 2.7903 3.3447 3.6776 5.6682 6.9086 2.9392 3.6257 2.8364 2.5057 3.7366 4.7750 3.8031 7.3009 8.5519 7.5545 8.5830 6.2926 6.3131 6.3885 7.1952 1.0868 1.0859 1.0896 1.0893 1.0913 1.0917 1.0917 1.0953 1.0988 1.1005 1.0954 1.0943 0.0032 0.0080 0.0241 0.0422 0.0351 0.0490 0.1107 0.1844 0.1797 0.1412 0.2910 0.2722 0.6224 0.3972 0.8920 0.3196 0.3466 0.7588 1.1941 0.5874 0.3568 0.5915 1.2169 0.5675 1.1907 1.4064 0.8693 1.5467 1.6411 1.7071 1.2309 2.0617 0.7288 2.0564 0.4313 1.8082 1.0825 0.7514 1.0330 2.5432 0.6808 2.4921 0.6332 1.2693 0.8103 2.7395 0.7436 0.9954 0.8120 0.8404 2.5524 0.8146 0.8511 0.8094 1.4517 2.4498 1.5037 1.7757 1.2305 1.2512 1.1729 0.8881 0.9244 1.5315 1.3647 2.4883 1.7461 1.8253 1.6554 4.3216 2.9106 3.5940 4.2585 6.6168 8.1548 3.5094 4.3803 3.4740 3.1120 4.6845 6.3606 5.0939 10.0236 11.9560 10.8725 12.6952 9.4507 9.5734 9.9099 11.3265 6.2532 6.2617 6.2939 6.3050 6.3360 6.3545 6.3729 6.4013 6.4668 6.5029 6.4775 6.5964 3.9356 0.1868 0.0484 1.2950 1.1751 0.8276 1.2338 0.0108 2.9309 0.0789 0.1519 0.7281 4.4386 0.2057 12.6699 0.7531 0.5614 9.3786 0.2976 1.1350 25.3857 4.6388 6.3944 9.2191 18.2347 8.7766 0.3220 1.4359 4.7388 1.3518 1.5347 3.8226 10.4482 4.2801 8.4807 2.4325 12.3765 106.7014 12.9017 5.8166 28.3764 8.1040 6.0619 1.8413 11.4999 0.4333 24.0064 0.0701 2.6889 29.7747 42.7754 0.0022 0.2234 2.2395 2.0561 4.3318 54.6749 6.6287 0.9754 10.2563 32.1359 2.5301 18.6315 189.1114 32.5534 6.7340 20.1743 4.4289 22.7795 456.7113 119.2507 12.5993 0.8746 44.6453 7.8715 31.5585 6.2880 27.4979 65.7146 120.0890 32.0677 51.7289 37.7658 143.0814 10.2767 10.5094 25.1172 8.1531 1.4743 1.3177 0.4308 0.8990 9.3411 0.1827 21.7681 0.2658 2.1165 20.2994 39.8891 47.7520 8.3069 30.6421 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.39 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.09 0.00 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