Gaussian 09 GINC-KIMIK2035 CBGUSER 000298889 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29205.inp" -scrdir="/scratch/" chk=000298889.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 000298889 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R36 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 6 3 4 5 19 4 6 20 21 22 8 9 7 12 13 10 23 11 24 14 25 14 26 15 27 16 28 29 17 30 17 31 18 32 33 34 1.2145 1.531 1.5154 1.4879 1.1062 1.5216 1.5029 1.0983 1.0894 1.0889 1.4032 1.4028 1.4909 1.4026 1.4051 1.3971 1.0889 1.3975 1.0882 1.3988 1.0888 1.3985 1.0887 1.3945 1.0911 1.394 1.0942 1.0878 1.4059 1.088 1.405 1.0882 1.4928 1.0988 1.0985 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 21 2 2 8 1 1 3 6 6 12 5 5 10 5 5 11 8 8 14 9 9 14 7 7 15 7 7 16 10 10 11 12 12 17 13 13 17 15 15 16 17 17 17 32 32 33 2 2 2 2 2 3 3 3 3 3 4 4 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 18 18 18 5 19 5 19 19 6 20 6 20 20 21 22 21 22 22 8 9 9 3 7 7 12 13 13 10 23 23 11 24 24 14 25 25 14 26 26 15 27 27 16 28 28 11 29 29 17 30 30 17 31 31 16 18 18 32 33 34 33 34 34 119.9869 116.5286 121.1809 117.7884 112.2006 118.7434 117.98 119.0265 118.4019 113.2155 119.2437 119.9392 119.4771 118.6933 110.8668 119.8661 120.2683 119.8433 121.7512 121.5811 116.6598 122.1663 118.3797 119.4425 119.939 119.849 120.2115 119.925 119.9466 120.1279 120.2039 119.8331 119.9629 120.2168 119.8326 119.9505 120.272 120.1643 119.5612 120.4214 119.1322 120.4459 119.8714 120.0602 120.0683 120.2658 119.8058 119.9284 120.0997 119.8146 120.0852 119.4932 120.2333 120.2705 112.4258 112.5052 110.6301 106.8936 107.0047 107.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 19 5 5 19 19 3 3 4 4 19 19 6 6 20 20 2 2 4 4 20 20 2 2 9 9 2 2 8 8 1 1 3 3 6 6 13 13 6 6 12 12 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 12 12 30 30 13 13 31 31 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 20 6 20 21 22 21 22 8 9 8 9 8 9 21 22 21 22 1 7 1 7 1 7 10 23 10 23 11 24 11 24 12 13 12 13 15 27 15 27 16 28 16 28 14 25 14 25 14 26 14 26 11 29 11 29 10 29 10 29 17 30 17 30 17 31 17 31 16 18 16 18 15 18 15 18 32 33 34 32 33 34 140.4831 -2.6925 -0.3807 -143.5562 -141.6964 0.8219 3.2025 145.7208 -59.4296 122.2916 -130.3425 51.3787 82.9861 -95.2927 -0.8262 -141.7054 143.5214 2.6422 -6.4078 174.6021 -75.4827 105.5272 138.4266 -40.5634 -178.5699 1.1623 -0.2837 179.4485 178.5283 -1.2172 0.2491 -179.4964 157.5877 -21.1692 -23.4204 157.8227 -179.2919 0.1212 -0.5479 178.8653 179.691 -0.0544 0.8994 -178.846 0.1082 179.9875 -179.623 0.2563 -0.0389 -179.95 179.7061 -0.205 0.1023 179.9555 -179.7768 0.0763 -0.1371 -179.9902 179.7739 -0.0792 -0.0398 179.9195 -179.4565 0.5028 -0.6601 179.5997 179.082 -0.6583 0.2834 -179.0927 -179.676 0.9479 0.0661 179.442 179.8057 -0.8184 -150.4313 -29.6826 90.0028 30.1975 150.9462 -89.3684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 9870 NPrTT= 50512 LenC2= 8490 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 134 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00171 0.00510 0.00758 0.01550 0.01667 0.01731 0.01845 0.01954 0.02034 0.02048 0.02073 0.02090 0.02098 0.02104 0.02106 0.02114 0.02116 0.02122 0.02130 0.02141 0.02163 0.02250 0.02313 0.02562 0.03270 0.03367 0.03921 0.04184 0.07165 0.07301 0.07910 0.09187 0.10531 0.15127 0.15226 0.15772 0.15924 0.15988 0.16002 0.16003 0.16008 0.16011 0.16039 0.16060 0.16083 0.16194 0.16944 0.17875 0.21270 0.21579 0.22047 0.22117 0.22901 0.23334 0.23646 0.24404 0.24790 0.24963 0.25069 0.25761 0.28228 0.31003 0.31661 0.32817 0.33164 0.33586 0.33837 0.33866 0.33994 0.34263 0.34359 0.34628 0.34911 0.34957 0.34982 0.34986 0.35034 0.35064 0.35197 0.35410 0.35928 0.41186 0.41455 0.41722 0.42315 0.44256 0.44931 0.45580 0.45754 0.45874 0.46301 0.49573 0.56717 0.67359 0.92795 RFO step: Lambda=-1.25407728D-07. 1 2 0.00142696 0.00000078 0.00000054 0.00000033 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 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 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 2.40908 2.98407 2.87331 2.82443 2.07084 2.90456 2.82695 2.06366 2.06671 2.06666 2.68467 2.68659 2.83635 2.68445 2.68790 2.66839 2.07289 2.66688 2.07336 2.67156 2.07094 2.67383 2.07120 2.66562 2.06913 2.65602 2.06939 2.07033 2.68096 2.07229 2.68764 2.07281 2.86725 2.08733 2.08547 2.09293 2.09234 1.96088 2.15494 1.99978 2.01200 2.03736 2.00616 2.05767 2.03911 2.06310 2.03408 2.07045 2.00984 2.05110 2.02481 2.08080 2.13824 2.06412 2.08942 2.10219 2.09153 2.15695 2.05925 2.06689 2.11183 2.08108 2.09027 2.10882 2.09474 2.07961 2.09765 2.09056 2.09497 2.10039 2.09034 2.09245 2.10343 2.10624 2.07335 2.10829 2.05709 2.11781 2.08355 2.10014 2.09949 2.11514 2.08598 2.08207 2.11216 2.08885 2.08218 2.06042 2.11361 2.10899 1.94568 1.94871 1.93399 1.88844 1.86898 1.87462 2.42081 -0.10777 -0.02691 -2.55549 -2.55643 -0.00434 0.06012 2.61221 -2.33423 0.79884 2.70759 -0.44253 0.09434 -3.05577 -0.04039 -2.52365 2.57978 0.09652 0.77228 -2.35998 -0.38988 2.76105 -3.00281 0.14812 3.13593 -0.00665 0.00250 -3.14008 -3.13329 0.01461 -0.00014 -3.13542 -2.95198 0.17478 0.18021 -2.97622 3.12690 0.00532 0.00021 -3.12137 -3.13532 0.00669 -0.00778 3.13423 -0.00348 3.13856 3.13910 -0.00204 -0.00123 -3.13926 3.13410 -0.00393 0.00205 -3.14136 -3.13999 -0.00022 0.00028 -3.13949 3.13831 -0.00147 0.00478 -3.13585 3.12674 -0.01390 0.01053 -3.13138 -3.13150 0.00978 -0.00221 -3.12444 3.13843 0.01620 -0.00540 3.11688 3.13650 -0.02440 -2.49022 -0.37570 1.71319 0.67127 2.78579 -1.40851 0.00000 0.00003 -0.00001 -0.00006 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00006 -0.00009 -0.00006 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00007 -0.00011 -0.00010 0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 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 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00008 -0.00005 -0.00011 0.00000 0.00017 0.00009 -0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00010 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 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-0.00005 -0.00007 -0.00015 -0.00018 -0.00003 0.00001 0.00006 0.00010 0.00003 -0.00001 0.00006 0.00001 0.00010 0.00006 0.00001 -0.00003 0.00001 0.00002 -0.00005 -0.00005 -0.00012 -0.00012 -0.00008 -0.00008 0.00006 0.00006 0.00006 0.00006 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00004 0.00020 0.00005 -0.00007 -0.00002 -0.00003 -0.00006 0.00002 0.00002 -0.00004 0.00006 -0.00008 -0.00010 -0.00006 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00001 -0.00026 -0.00002 0.00005 0.00001 0.00013 -0.00016 -0.00006 -0.00006 -0.00013 0.00025 0.00001 -0.00020 -0.00002 0.00008 0.00005 0.00007 -0.00009 0.00003 0.00005 0.00004 -0.00008 -0.00009 0.00008 0.00001 -0.00002 -0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 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-0.00002 -0.00006 0.00012 0.00003 -0.00006 -0.00015 -0.00003 0.00018 0.00000 0.00021 0.00001 -0.00020 0.00010 -0.00011 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00012 -0.00009 -0.00016 -0.00006 -0.00003 -0.00004 0.00000 0.00006 0.00003 0.00013 0.00010 0.00164 0.00162 0.00168 0.00168 0.00166 0.00172 2.40905 2.98434 2.87330 2.82425 2.07082 2.90470 2.82698 2.06364 2.06669 2.06665 2.68476 2.68647 2.83616 2.68439 2.68792 2.66837 2.07286 2.66690 2.07334 2.67159 2.07093 2.67379 2.07120 2.66567 2.06914 2.65598 2.06941 2.07032 2.68091 2.07225 2.68765 2.07279 2.86715 2.08735 2.08546 2.09295 2.09201 1.96068 2.15496 1.99973 2.01230 2.03715 2.00599 2.05747 2.03906 2.06348 2.03402 2.07028 2.00982 2.05105 2.02497 2.08061 2.13841 2.06413 2.08942 2.10235 2.09138 2.15680 2.05940 2.06689 2.11186 2.08103 2.09029 2.10877 2.09482 2.07958 2.09760 2.09058 2.09501 2.10048 2.09027 2.09243 2.10344 2.10631 2.07327 2.10830 2.05702 2.11786 2.08353 2.10022 2.09944 2.11510 2.08595 2.08214 2.11212 2.08885 2.08221 2.06047 2.11363 2.10892 1.94576 1.94879 1.93406 1.88833 1.86887 1.87458 2.42081 -0.10794 -0.02670 -2.55545 -2.55683 -0.00480 0.06036 2.61239 -2.33285 0.79968 2.70913 -0.44153 0.09533 -3.05533 -0.04054 -2.52398 2.58001 0.09657 0.77232 -2.35982 -0.38960 2.76143 -3.00279 0.14825 3.13562 -0.00702 0.00270 -3.13993 -3.13298 0.01511 -0.00037 -3.13547 -2.95342 0.17342 0.17865 -2.97769 3.12695 0.00541 0.00017 -3.12137 -3.13536 0.00669 -0.00775 3.13431 -0.00356 3.13845 3.13908 -0.00210 -0.00111 -3.13923 3.13404 -0.00408 0.00202 -3.14119 -3.13999 -0.00001 0.00029 -3.13969 3.13841 -0.00157 0.00484 -3.13583 3.12675 -0.01391 0.01048 -3.13150 -3.13159 0.00962 -0.00227 -3.12447 3.13839 0.01620 -0.00534 3.11691 3.13663 -0.02430 -2.48858 -0.37408 1.71486 0.67294 2.78745 -1.40679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.006055 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 6 3 4 5 19 4 6 20 21 22 8 9 7 12 13 10 23 11 24 14 25 14 26 15 27 16 28 29 17 30 17 31 18 32 33 34 1.2748 1.5791 1.5205 1.4946 1.0958 1.537 1.496 1.092 1.0937 1.0936 1.4207 1.4217 1.5009 1.4205 1.4224 1.4121 1.0969 1.4113 1.0972 1.4137 1.0959 1.4149 1.096 1.4106 1.0949 1.4055 1.0951 1.0956 1.4187 1.0966 1.4222 1.0969 1.5173 1.1046 1.1036 1.1075 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 21 2 2 8 1 1 3 6 6 12 5 5 10 5 5 11 8 8 14 9 9 14 7 7 15 7 7 16 10 10 11 12 12 17 13 13 17 15 15 16 17 17 17 32 32 33 2 2 2 2 2 3 3 3 3 3 4 4 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 18 18 18 5 19 5 19 19 6 20 6 20 20 21 22 21 22 22 8 9 9 3 7 7 12 13 13 10 23 23 11 24 24 14 25 25 14 26 26 15 27 27 16 28 28 11 29 29 17 30 30 17 31 31 16 18 18 32 33 34 33 34 34 119.8824 112.3501 123.4687 114.579 115.2793 116.7319 114.9442 117.8955 116.8326 118.2067 116.5442 118.6281 115.1554 117.5196 116.013 119.2209 122.5119 118.2654 119.7148 120.4469 119.8361 123.584 117.9866 118.4241 120.999 119.2372 119.7638 120.8264 120.0196 119.153 120.1865 119.7803 120.0331 120.3437 119.7674 119.8885 120.5176 120.6785 118.7942 120.7961 117.8625 121.3414 119.3787 120.3293 120.2919 121.1886 119.5177 119.2936 121.0176 119.682 119.3004 118.0534 121.1009 120.8362 111.4793 111.6527 110.8092 108.1994 107.0846 107.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 19 19 5 5 19 19 3 3 4 4 19 19 6 6 20 20 2 2 4 4 20 20 2 2 9 9 2 2 8 8 1 1 3 3 6 6 13 13 6 6 12 12 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 12 12 30 30 13 13 31 31 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 6 20 6 20 21 22 21 22 8 9 8 9 8 9 21 22 21 22 1 7 1 7 1 7 10 23 10 23 11 24 11 24 12 13 12 13 15 27 15 27 16 28 16 28 14 25 14 25 14 26 14 26 11 29 11 29 10 29 10 29 17 30 17 30 17 31 17 31 16 18 16 18 15 18 15 18 32 33 34 32 33 138.7019 -6.175 -1.5416 -146.4185 -146.4726 -0.2489 3.4447 149.6683 -133.7414 45.7702 155.1334 -25.355 5.4054 -175.083 -2.314 -144.5946 147.8105 5.53 44.2483 -135.2167 -22.3384 158.1966 -172.0482 8.4868 179.6755 -0.381 0.1431 -179.9135 -179.5244 0.8373 -0.0083 -179.6466 -169.1358 10.0141 10.3253 -170.5248 179.1584 0.305 0.0119 -178.8414 -179.6406 0.3833 -0.4458 179.5781 -0.1996 179.8263 179.8573 -0.1168 -0.0707 -179.8666 179.5707 -0.2253 0.1175 -179.9868 -179.9084 -0.0127 0.0161 -179.8797 179.8118 -0.084 0.2741 -179.6712 179.1489 -0.7965 0.6031 -179.4147 -179.4217 0.5605 -0.1266 -179.0174 179.8189 0.9281 -0.3097 178.5842 179.708 -1.3981 -142.6793 -21.5259 98.1583 38.4607 159.6141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.897833 0.000000 2.377997 1.530971 0.000000 3.231720 1.515353 1.521569 0.000000 4.196220 1.487861 2.614300 2.616230 0.000000 1.214542 2.610646 1.502888 2.606332 3.873117 0.000000 2.365284 3.949083 2.547989 3.600473 5.108079 1.490915 0.000000 4.571636 2.502431 3.211078 3.745945 1.403236 4.279001 5.402878 0.000000 5.385597 2.507088 3.702013 3.172563 1.402762 5.049487 6.249881 2.428146 0.000000 5.958786 3.785132 4.536516 4.934761 2.424409 5.659040 6.718916 1.397089 2.798561 0.000000 6.602342 3.788392 4.895672 4.516646 2.424187 6.260615 7.415612 2.798234 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85923 0.97289 0.84140 1.34010 1.07088 0.99532 0.43178 0.22725 0.31226 1.17417 0.81413 0.72821 0.56352 0.84958 0.91312 0.91199 0.02732 0.14054 0.14989 1.17418 0.81408 0.73126 0.57236 0.86673 0.91476 0.89894 0.04720 0.13177 0.15320 1.17421 0.81429 0.73502 0.61856 0.89658 0.89857 0.89319 0.18431 0.17023 0.17122 1.17436 0.81391 0.75768 0.40188 0.88993 0.82660 0.88852 -0.09972 0.02146 -0.13815 1.17454 0.81371 0.79283 0.32321 0.93873 0.84366 0.72405 0.05325 0.10128 0.14647 1.17432 0.81382 0.75442 0.44038 0.90217 0.92380 0.80318 -0.05904 -0.26221 0.20868 1.17436 0.81400 0.75175 0.54533 0.91147 0.82893 0.89097 0.16718 0.22889 0.11350 1.17436 0.81400 0.75159 0.54772 0.89750 0.82669 0.90675 0.08147 0.21611 0.22652 1.17439 0.81411 0.75555 0.51079 0.89389 0.82129 0.90635 0.00153 0.17385 0.18158 1.17439 0.81411 0.75564 0.50920 0.90653 0.82436 0.89082 0.12408 0.20312 0.02703 1.17436 0.81393 0.75376 0.55365 0.92967 0.93427 0.76230 0.10450 0.10146 0.22119 1.17438 0.81396 0.75476 0.55058 0.90781 0.95678 0.75445 0.06106 0.19580 0.20371 1.17438 0.81415 0.75507 0.51948 0.90870 0.82011 0.89330 0.14206 0.14563 0.07491 1.17435 0.81400 0.75025 0.54348 0.91018 0.93785 0.78482 0.07826 0.19069 0.23091 1.17436 0.81401 0.75103 0.54722 0.92293 0.92464 0.78455 0.16726 0.08584 0.22994 1.17441 0.81400 0.76321 0.36327 0.89998 0.92600 0.75687 -0.10884 -0.23148 0.17553 1.17416 0.81430 0.72449 0.72419 0.89083 0.93526 0.92541 0.16239 0.24592 0.22372 0.50469 0.21290 0.51186 0.21969 0.51385 0.23878 0.51437 0.24119 0.51886 0.23213 0.51959 0.23344 0.51979 0.25106 0.51993 0.25172 0.51884 0.22309 0.51244 0.21766 0.51978 0.24860 0.51966 0.24057 0.51930 0.23928 0.51186 0.25804 0.51219 0.25863 0.50854 0.25124 -1.4995 -2.7576 1.5252 3.4899 -87.3738 -105.1651 -104.9705 -0.7583 -3.6878 6.5404 11.7960 -5.9953 -5.8007 -0.7583 -3.6878 6.5404 -44.9774 5.1678 22.2187 -10.9128 -16.1696 43.4861 25.4459 2.1648 12.8940 11.2923 -7415.7447 -682.7579 -673.8452 -129.9031 3.9531 32.1294 38.0592 47.1875 40.7238 -1423.4092 -1455.2992 -244.8971 32.7813 -15.5499 25.6390 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 0 220.1812999999999 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005505 0.000000 2.398688 1.579102 0.000000 2.897272 1.520488 1.537029 0.000000 4.439145 1.494623 2.660682 2.655622 0.000000 1.274829 2.618516 1.495958 2.598439 3.878925 0.000000 2.411889 3.874413 2.593238 3.949321 4.883684 1.500932 0.000000 5.188213 2.515023 3.822223 3.893650 1.420665 4.776149 5.698072 0.000000 5.392140 2.557188 3.208882 3.144967 1.421681 4.634841 5.482332 2.439750 0.000000 6.566888 3.821578 5.017834 5.090648 2.465463 6.060025 6.855167 1.412053 2.821462 0.000000 6.727458 3.847565 4.565145 4.541701 2.463549 5.946881 6.674045 2.817901 1.411253 2.441990 0.000000 3.709967 4.331214 3.041332 4.541619 4.966828 2.574798 1.420547 5.771596 5.293577 6.716215 6.306650 0.000000 2.826237 5.057796 3.867897 5.055017 6.177354 2.505914 1.422375 6.895831 6.869763 8.097347 8.072578 2.442262 0.000000 7.239096 4.348756 5.326392 5.359911 2.854581 6.564674 7.288627 2.449497 2.451776 1.413731 1.414932 6.957998 8.630528 0.000000 4.864799 5.723746 4.449699 5.938828 6.282554 3.857769 2.458204 6.992111 6.542987 7.838116 7.436653 1.410583 2.814113 8.044775 0.000000 4.229162 6.288179 5.046422 6.334882 7.273813 3.810003 2.458794 7.943480 7.867662 9.047360 8.978045 2.818472 1.405505 9.524713 2.435844 0.000000 5.099637 6.594356 5.308279 6.735453 7.343552 4.366298 2.866650 8.008611 7.750817 8.953683 8.720614 2.464779 2.461369 9.285360 1.418704 1.422236 0.000000 6.582007 8.073135 6.797037 8.234844 8.743421 5.883141 4.383793 9.350454 9.089172 10.209723 9.967661 3.857609 3.851864 10.502101 2.557086 2.556787 1.517284 0.000000 2.672348 1.095840 2.238410 2.213336 2.198546 2.688321 3.986256 2.669810 3.495891 4.079551 4.661094 4.670955 4.962839 4.900895 6.012443 6.240344 6.712665 8.190001 0.000000 3.354617 2.267299 1.092044 2.251738 2.803702 2.230416 2.784619 4.030088 2.907491 5.010200 4.157274 2.701834 4.177859 5.068203 4.048617 5.146800 5.120601 6.533243 3.116654 0.000000 2.543404 2.234775 2.233300 1.093656 3.546000 2.722553 4.165372 4.619707 4.184532 5.895792 5.559990 5.035269 5.024908 6.296300 6.393453 6.380658 6.994600 8.504631 2.465822 3.128347 0.000000 3.929228 2.258613 2.260941 1.093632 2.883039 3.506992 4.709867 4.228510 2.877222 5.222277 4.201368 5.093248 5.878143 5.218256 6.457531 7.086534 7.361730 8.824301 3.133261 2.537014 1.855057 0.000000 4.909219 2.708437 4.061938 4.165733 2.178032 4.716267 5.664267 1.096924 3.434591 2.176001 3.914821 5.925033 6.709413 3.441299 7.120487 7.784778 7.988355 9.332751 2.399063 4.488780 4.684244 4.721383 0.000000 5.301505 2.791273 2.986747 2.836844 2.187628 4.474494 5.287667 3.439890 1.097172 3.918519 2.168870 5.083350 6.677659 3.439140 6.328896 7.662041 7.536635 8.875212 3.862558 2.523397 3.900947 2.290137 4.349287 0.000000 7.266602 4.689756 5.934267 6.032471 3.453948 6.847201 7.603670 2.175329 3.917340 1.095895 3.437468 7.483748 8.771033 2.179558 8.540231 9.686870 9.603223 10.811552 4.754373 5.986618 6.759986 6.237992 2.500900 5.014408 0.000000 7.525939 4.729316 5.246135 5.196436 3.452842 6.670965 7.314121 3.913923 2.174582 3.436427 1.096031 6.823008 8.733179 2.179196 7.878292 9.574347 9.216550 10.404705 5.627562 4.685062 6.235183 4.670133 5.010845 2.489904 4.345421 0.000000 4.078651 3.891350 2.717490 4.191813 4.256344 2.826376 2.191814 5.111074 4.390081 5.931082 5.318410 1.094938 3.444223 6.026535 2.162522 3.913096 3.444664 4.718798 4.430230 2.059430 4.894566 4.588226 5.439512 4.184510 6.755070 5.779065 0.000000 2.458457 5.177947 4.143968 5.080990 6.451335 2.662587 2.162924 7.139138 7.269933 8.429641 8.538529 3.425016 1.095075 9.063910 3.908973 2.185349 3.460258 4.740333 4.916945 4.686856 4.819576 5.982454 6.837535 7.094711 9.074341 9.256552 4.339558 0.000000 8.323791 5.444291 6.393000 6.432086 3.950152 7.628351 8.288221 3.443625 3.444932 2.182464 2.183147 7.865319 9.631501 1.095572 8.874035 10.467738 10.146589 11.297376 5.975924 6.070976 7.372624 6.229898 4.347346 4.342030 2.515459 2.513716 6.902171 10.101909 0.000000 5.834052 6.307681 5.092772 6.580260 6.647807 4.743082 3.447407 7.321476 6.731864 8.000283 7.460611 2.171760 3.910701 8.068071 1.096607 3.431739 2.176624 2.760436 6.697860 4.497906 7.156393 6.980606 7.556940 6.520490 8.691517 7.793368 2.478308 5.005507 8.800917 0.000000 4.873464 7.203910 6.003577 7.208858 8.256898 4.674854 3.448958 8.887311 8.908362 10.022934 10.038960 3.915337 2.169201 10.558609 3.431465 1.096885 2.180099 2.758725 7.062355 6.182926 7.136265 7.994105 8.649941 8.704055 10.624133 10.653980 5.009977 2.518334 11.508642 4.340614 0.000000 6.944062 8.725367 7.386486 8.746656 9.514433 6.369051 4.902496 10.184484 9.876199 11.113164 10.828101 4.591042 4.132251 11.418134 3.400710 2.758361 2.179350 1.104569 8.814823 7.190743 8.909362 9.340161 10.137859 9.593671 11.740023 11.258973 5.520477 4.865317 12.248023 3.707735 2.584482 0.000000 7.233487 8.416054 7.111772 8.565262 8.950083 6.391046 4.904286 9.592254 9.135053 10.343659 9.917555 4.095515 4.626764 10.499801 2.696452 3.454371 2.180759 1.103581 8.655350 6.683311 8.943328 9.044805 9.687570 8.878843 10.972778 10.251643 4.771238 5.595630 11.232101 2.465773 3.791264 1.788686 0.000000 6.973632 8.442141 7.300592 8.771595 9.059757 6.344979 4.877886 9.511623 9.502422 10.332010 10.320404 4.393576 4.297208 10.717371 3.145300 3.020413 2.173191 1.107533 8.457138 7.092941 9.041318 9.431490 9.409153 9.406455 10.834689 10.817766 5.230460 5.119814 11.480152 3.295434 3.081590 1.779185 1.782088 0.000000 0.8258298 0.1814594 0.1618647 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= 208 208 208 208 208 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 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 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 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 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 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 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= 9870 NPrTT= 50512 LenC2= 8576 LenP2D= 27814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.302423826893 -731.369184370881 -0.066760543987 -731.521376618138 -0.152192247258 -730.828909081995 0.692467536143 -731.534243554139 -0.705334472144 -731.608447530616 -0.074203976477 -731.609659386531 -0.001211855915 -731.609919795092 -0.000260408561 -731.609938868230 -0.000019073138 -731.609975011746 -0.000036143516 -731.609974908558 0.000000103187 -731.609975383596 -0.000000475038 -731.609975480354 -0.000000096757 -731.609975508009 -0.000000027655 -731.609975509226 -0.000000001217 -731.609975509294 -0.000000000068 -731.609975509284 0.000000000010 -731.609975509 17 7.286515300327e+02 -3.995105008846e+03 1.387777756540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.89963052e-01 -1.08493448e+00 6.00044030e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008274625 0.068886755 -0.037094572 -0.000046679 0.007716757 -0.003635832 -0.003621041 0.007247479 0.010688918 0.004170811 -0.011379395 -0.014806563 -0.007752881 -0.001988062 -0.003377995 -0.004225972 -0.059156158 0.030979328 0.005385707 0.004536398 -0.002303386 -0.002116479 0.003355994 0.002598067 0.000884157 -0.002112217 -0.003359408 0.000770859 0.005367240 0.009412539 0.007864006 -0.006191271 -0.004061542 0.007754935 -0.008504911 0.001246459 -0.000312252 0.011623736 -0.001456475 0.008760219 -0.001357179 0.005312584 -0.000568817 -0.003229624 -0.000084902 -0.000264430 0.004099240 -0.000669699 -0.006628536 -0.003571459 0.000756882 -0.011800100 -0.003546877 0.003830756 -0.007586425 -0.004680924 0.001155953 0.002537961 -0.003195319 -0.003177057 -0.003951857 0.005061782 -0.002638139 0.003420050 -0.003418181 0.005109081 -0.004168403 0.002430250 0.001129447 -0.001564663 -0.002215309 -0.004699483 0.000766607 0.002122564 0.004518842 0.003975842 -0.002947873 -0.001513723 0.002663744 -0.001449908 -0.000676856 0.001773353 0.000389483 -0.000675439 0.004589496 -0.000812821 0.003004488 -0.002152441 -0.005172364 0.000528006 -0.004465697 0.002930968 0.001000698 -0.001785938 0.003463525 -0.000785553 0.000483272 -0.003999727 -0.000806981 -0.001063033 -0.000302590 0.004551553 0.068886755 0.011198407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.624768371554 -731.624799543390 -0.000031171836 -731.624798587570 0.000000955820 -731.624799794587 -0.000001207017 -731.624799813757 -0.000000019171 -731.624799826758 -0.000000013001 -731.624799827496 -0.000000000738 -731.624799827496 0.000000000001 -731.624799827504 -0.000000000008 -731.624799828 9 7.277804752616e+02 -3.980997705166e+03 1.381176599242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97349 0.86812 1.30196 1.04093 1.02457 0.44966 0.24976 0.34370 1.17427 0.81408 0.73395 0.60373 0.83745 0.92145 0.88258 0.06589 0.23275 0.09888 1.17423 0.81404 0.73147 0.59614 0.83413 0.91682 0.90791 0.01948 0.20231 0.13904 1.17424 0.81427 0.73427 0.61578 0.88595 0.94095 0.85050 0.17157 0.22638 0.10468 1.17441 0.81396 0.76010 0.39286 0.83081 0.90526 0.84884 0.00259 -0.27301 -0.03453 1.17462 0.81374 0.79042 0.35646 0.90954 0.82482 0.73298 0.04366 0.07726 0.14098 1.17437 0.81386 0.75316 0.46485 0.90123 0.87068 0.83278 -0.09615 -0.08126 0.05051 1.17439 0.81404 0.75199 0.55459 0.84400 0.92075 0.84715 0.17453 0.21013 0.14414 1.17436 0.81403 0.74862 0.56712 0.84779 0.90628 0.86512 0.17375 0.11120 0.20718 1.17442 0.81414 0.75510 0.52787 0.83740 0.90799 0.85784 0.14380 0.03129 0.18075 1.17442 0.81412 0.75469 0.52760 0.83506 0.92308 0.84541 0.12395 0.16219 0.08483 1.17440 0.81396 0.75345 0.56278 0.93286 0.85820 0.81521 0.14399 0.13918 0.15274 1.17440 0.81398 0.75515 0.55891 0.90636 0.87786 0.81914 0.04503 0.19744 0.20604 1.17442 0.81417 0.75484 0.53078 0.84779 0.90050 0.85499 0.19644 0.02050 0.15190 1.17439 0.81402 0.75021 0.55469 0.90356 0.87648 0.83323 0.05669 0.21862 0.23135 1.17439 0.81403 0.75007 0.56471 0.93021 0.86162 0.82251 0.18396 0.12282 0.15018 1.17446 0.81402 0.76208 0.39394 0.90056 0.85297 0.80369 -0.12461 -0.07423 0.05841 1.17419 0.81432 0.72353 0.73179 0.89139 0.92568 0.91617 0.17708 0.23674 0.21521 0.51344 0.21011 0.51802 0.22888 0.50745 0.21604 0.51358 0.23873 0.51591 0.24930 0.51734 0.25645 0.51613 0.25724 0.51635 0.25936 0.51752 0.25544 0.51004 0.21324 0.51584 0.25484 0.51597 0.25101 0.51551 0.25079 0.50875 0.26147 0.51041 0.26240 0.50574 0.25425 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243887 -0.365032 -0.335556 -0.518586 0.578719 0.135512 0.315985 -0.435705 -0.415451 -0.230591 -0.245329 -0.346779 -0.354309 -0.246335 -0.413230 -0.374501 0.438710 -0.806094 0.276458 0.253103 0.276508 0.247693 0.234785 0.226216 0.226623 0.224297 0.227041 0.276718 0.229326 0.233012 0.233699 0.229781 0.227191 0.240008 0.00000 -3.11801630e-01 -1.08476326e+00 7.90402507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7925 -2.7572 2.0090 3.5023 -89.2663 -103.9031 -106.6199 0.6411 -2.2756 3.3515 10.6635 -3.9734 -6.6901 0.6411 -2.2756 3.3515 -69.2249 6.5884 34.0675 25.9582 -4.5164 60.6365 22.3202 -0.6122 25.6386 13.5867 -6769.7262 -788.2737 -1078.6621 -86.9012 61.2797 4.8545 218.8024 -46.6461 221.3530 -1262.5804 -1320.7663 -324.0351 21.1348 -22.8637 23.4511 0 -731.6247998 5.108E-9 3.158E-5 7.9280175,-2.95409,-4.9739275,0.4766628,-1.6918434,2.491759 C01 [X(C17H16O1)] -0.3118016 -1.0847633 0.7904025 @ 0.000004877 -0.000004049 -0.000002890 0.000085136 -0.000044794 0.000014409 -0.000186025 -0.000043293 0.000091505 0.000035397 0.000023013 -0.000033009 0.000002793 -0.000037223 -0.000071813 0.000001639 0.000002803 -0.000005402 0.000021460 0.000000644 -0.000007194 0.000014074 0.000030073 0.000057887 -0.000052400 0.000051599 -0.000013769 -0.000021952 0.000023436 -0.000012414 0.000032650 0.000025996 0.000037543 0.000037163 0.000036614 -0.000061740 -0.000007099 -0.000018943 0.000020107 -0.000000302 -0.000015974 -0.000024592 -0.000041436 -0.000018810 0.000018000 -0.000010503 0.000017979 0.000004770 0.000010163 -0.000026964 0.000013861 0.000070594 0.000025587 -0.000027507 -0.000016657 -0.000001392 -0.000009042 0.000035072 -0.000007562 0.000010395 -0.000006602 0.000003430 0.000003612 0.000004736 0.000002112 0.000012508 0.000000353 -0.000009361 -0.000014743 0.000002077 -0.000002177 0.000003603 0.000000356 0.000002264 -0.000006023 0.000000171 0.000004374 -0.000001149 0.000019434 -0.000002898 -0.000004182 -0.000001711 -0.000002837 -0.000006794 -0.000008797 0.000000243 -0.000001636 0.000006496 0.000008226 -0.000006204 0.000008424 -0.000004029 0.000003927 -0.000011059 -0.000023309 0.000007080 -0.000010258 0.000000394 0.000013264 -0.000018261 0.000004826 -0.000002368 220.1812999999999 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000298889 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1732.inp" -scrdir="/scratch/" chk=000298889-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 000298889 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000113 0.000037 0.151656 0.029697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.4158305420 212 496 212 63 63 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 0 220.1812999999999 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005505 0.000000 2.398689 1.579102 0.000000 2.897272 1.520488 1.537029 0.000000 4.439145 1.494623 2.660682 2.655622 0.000000 1.274829 2.618516 1.495958 2.598438 3.878926 0.000000 2.411889 3.874414 2.593239 3.949321 4.883685 1.500932 0.000000 5.188213 2.515023 3.822223 3.893651 1.420665 4.776149 5.698072 0.000000 5.392140 2.557188 3.208882 3.144968 1.421680 4.634842 5.482332 2.439750 0.000000 6.566888 3.821578 5.017834 5.090649 2.465463 6.060025 6.855167 1.412054 2.821461 0.000000 6.727458 3.847565 4.565145 4.541701 2.463548 5.946881 6.674045 2.817902 1.411252 2.441990 0.000000 3.709967 4.331213 3.041331 4.541619 4.966828 2.574798 1.420547 5.771596 5.293577 6.716214 6.306650 0.000000 2.826237 5.057796 3.867898 5.055017 6.177354 2.505914 1.422375 6.895830 6.869763 8.097346 8.072578 2.442263 0.000000 7.239096 4.348756 5.326392 5.359912 2.854581 6.564674 7.288627 2.449498 2.451776 1.413730 1.414933 6.957998 8.630528 0.000000 4.864798 5.723746 4.449700 5.938828 6.282554 3.857769 2.458203 6.992111 6.542988 7.838116 7.436653 1.410583 2.814113 8.044775 0.000000 4.229163 6.288179 5.046422 6.334882 7.273813 3.810003 2.458794 7.943480 7.867662 9.047360 8.978044 2.818473 1.405505 9.524713 2.435844 0.000000 5.099637 6.594356 5.308279 6.735452 7.343552 4.366297 2.866650 8.008610 7.750817 8.953683 8.720614 2.464780 2.461368 9.285360 1.418704 1.422236 0.000000 6.582007 8.073136 6.797037 8.234844 8.743422 5.883141 4.383793 9.350454 9.089172 10.209723 9.967661 3.857609 3.851864 10.502101 2.557086 2.556787 1.517284 0.000000 2.672348 1.095839 2.238410 2.213337 2.198546 2.688322 3.986256 2.669810 3.495890 4.079551 4.661094 4.670955 4.962838 4.900895 6.012443 6.240344 6.712664 8.190001 0.000000 3.354616 2.267299 1.092043 2.251738 2.803702 2.230415 2.784618 4.030088 2.907491 5.010200 4.157274 2.701833 4.177859 5.068203 4.048617 5.146799 5.120601 6.533243 3.116653 0.000000 2.543404 2.234775 2.233299 1.093656 3.546000 2.722553 4.165372 4.619707 4.184532 5.895792 5.559989 5.035268 5.024908 6.296299 6.393452 6.380658 6.994600 8.504631 2.465822 3.128347 0.000000 3.929228 2.258614 2.260941 1.093632 2.883039 3.506992 4.709868 4.228510 2.877222 5.222277 4.201368 5.093248 5.878144 5.218256 6.457531 7.086535 7.361731 8.824302 3.133261 2.537015 1.855057 0.000000 4.909219 2.708437 4.061938 4.165733 2.178032 4.716268 5.664267 1.096924 3.434591 2.176001 3.914821 5.925033 6.709413 3.441299 7.120487 7.784778 7.988355 9.332751 2.399063 4.488780 4.684243 4.721383 0.000000 5.301505 2.791273 2.986746 2.836844 2.187628 4.474494 5.287667 3.439890 1.097172 3.918518 2.168869 5.083350 6.677659 3.439140 6.328897 7.662041 7.536635 8.875213 3.862557 2.523397 3.900947 2.290137 4.349287 0.000000 7.266603 4.689756 5.934267 6.032471 3.453948 6.847202 7.603670 2.175330 3.917339 1.095896 3.437468 7.483748 8.771033 2.179558 8.540232 9.686870 9.603223 10.811552 4.754373 5.986618 6.759986 6.237992 2.500901 5.014408 0.000000 7.525938 4.729315 5.246134 5.196435 3.452841 6.670965 7.314121 3.913923 2.174582 3.436427 1.096031 6.823007 8.733178 2.179197 7.878292 9.574347 9.216549 10.404705 5.627561 4.685062 6.235182 4.670133 5.010845 2.489903 4.345421 0.000000 4.078651 3.891350 2.717490 4.191814 4.256345 2.826376 2.191814 5.111074 4.390082 5.931082 5.318410 1.094937 3.444223 6.026535 2.162521 3.913095 3.444663 4.718798 4.430230 2.059430 4.894565 4.588227 5.439513 4.184511 6.755071 5.779065 0.000000 2.458457 5.177947 4.143969 5.080990 6.451336 2.662586 2.162924 7.139138 7.269933 8.429640 8.538529 3.425016 1.095075 9.063910 3.908972 2.185349 3.460258 4.740333 4.916945 4.686856 4.819576 5.982454 6.837535 7.094711 9.074342 9.256552 4.339558 0.000000 8.323791 5.444291 6.393000 6.432086 3.950152 7.628351 8.288221 3.443626 3.444932 2.182464 2.183147 7.865319 9.631501 1.095572 8.874036 10.467739 10.146589 11.297377 5.975925 6.070976 7.372624 6.229898 4.347347 4.342030 2.515459 2.513716 6.902171 10.101909 0.000000 5.834052 6.307681 5.092772 6.580260 6.647808 4.743082 3.447407 7.321476 6.731865 8.000283 7.460611 2.171760 3.910701 8.068071 1.096608 3.431739 2.176625 2.760436 6.697860 4.497906 7.156393 6.980607 7.556941 6.520491 8.691518 7.793368 2.478308 5.005507 8.800917 0.000000 4.873463 7.203909 6.003577 7.208857 8.256897 4.674854 3.448958 8.887310 8.908361 10.022934 10.038959 3.915338 2.169201 10.558608 3.431465 1.096884 2.180098 2.758725 7.062355 6.182925 7.136265 7.994105 8.649940 8.704055 10.624133 10.653980 5.009976 2.518334 11.508642 4.340614 0.000000 6.944062 8.725367 7.386486 8.746655 9.514433 6.369051 4.902496 10.184484 9.876199 11.113164 10.828100 4.591043 4.132251 11.418133 3.400710 2.758360 2.179350 1.104568 8.814823 7.190743 8.909361 9.340161 10.137858 9.593671 11.740023 11.258973 5.520476 4.865317 12.248023 3.707735 2.584482 0.000000 7.233487 8.416055 7.111772 8.565263 8.950084 6.391046 4.904286 9.592255 9.135053 10.343659 9.917555 4.095516 4.626764 10.499801 2.696453 3.454372 2.180760 1.103581 8.655350 6.683311 8.943328 9.044806 9.687570 8.878844 10.972779 10.251643 4.771238 5.595631 11.232102 2.465773 3.791265 1.788687 0.000000 6.973632 8.442141 7.300592 8.771595 9.059757 6.344979 4.877886 9.511623 9.502422 10.332009 10.320404 4.393577 4.297208 10.717370 3.145300 3.020413 2.173192 1.107534 8.457138 7.092940 9.041318 9.431490 9.409153 9.406455 10.834690 10.817765 5.230459 5.119815 11.480153 3.295434 3.081590 1.779185 1.782088 0.000000 C17H16O 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 0 220.1812999999999 AuxInfo=1/0/N:18,14,10,11,8,9,15,16,12,13,4,17,5,7,2,3,6,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,18.1/rA:34O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s6;s5;s5;s8;s9;s7;s7;s10s11;s12;s13;s15s16;s17;s2;s3;s4;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8258298 0.1814594 0.1618647 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= 9870 NPrTT= 50512 LenC2= 8576 LenP2D= 27814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -731.334088924473 -731.431680513038 -0.097591588565 -731.494876290425 -0.063195777387 -730.969050596111 0.525825694314 -731.580635726186 -0.611585130075 -731.623893709849 -0.043257983663 -731.624558798468 -0.000665088619 -731.624705025188 -0.000146226720 -731.624728390004 -0.000023364816 -731.624805744350 -0.000077354345 -731.624804222459 0.000001521890 -731.624806196620 -0.000001974161 -731.624806157334 0.000000039286 -731.624806221229 -0.000000063895 -731.624806222912 -0.000000001682 -731.624806222931 -0.000000000020 -731.624806222969 -0.000000000038 -731.624806223 17 7.277804330589e+02 -3.980997544115e+03 1.381176474291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 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= 9.39D-15 1.00D-09 XBig12= 4.95D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.15D+02 2.33D+00. 102 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 4.28D-01 6.25D-02. 102 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 1.51D-04 8.69D-04. 70 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 3.93D-08 2.05D-05. 5 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 2.53D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.45D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.953 -10.423 178.295 -3.477 10.718 135.164 414.621 -33.423 371.873 -9.054 47.494 268.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192.200S 2018-04-20T20:24:36.000+02:00 -18.74286 -9.98355 -9.92874 -9.92469 -9.92122 -9.92015 -9.91909 -9.91815 -9.91245 -9.91059 -9.91011 -9.90957 -9.90920 -9.90803 -9.90753 -9.90692 -9.90596 -9.90047 -0.93809 -0.80311 -0.78751 -0.77057 -0.71537 -0.68412 -0.68170 -0.67601 -0.64419 -0.59632 -0.57197 -0.55518 -0.54799 -0.53541 -0.51490 -0.49010 -0.47850 -0.45913 -0.42819 -0.42352 -0.41602 -0.40553 -0.39679 -0.38634 -0.38151 -0.37934 -0.37560 -0.37120 -0.36050 -0.35043 -0.34060 -0.33720 -0.32870 -0.31734 -0.31061 -0.30991 -0.30036 -0.29921 -0.28242 -0.26196 -0.23460 -0.22820 -0.22496 -0.21237 -0.19842 -0.09113 -0.04578 -0.04129 -0.03806 -0.00365 0.07431 0.07859 0.08455 0.09244 0.09552 0.10198 0.10572 0.11272 0.12096 0.12789 0.13332 0.13600 0.14073 0.14776 0.15223 0.15912 0.16033 0.16804 0.16918 0.18082 0.19220 0.19469 0.20551 0.21453 0.22567 0.22814 0.23567 0.24120 0.24597 0.24784 0.26197 0.26563 0.27017 0.27723 0.28434 0.29234 0.29774 0.30690 0.31423 0.32321 0.32651 0.33122 0.33413 0.34239 0.34830 0.35062 0.35840 0.36458 0.37011 0.37233 0.37923 0.38158 0.39062 0.39448 0.39831 0.40368 0.40466 0.41068 0.41513 0.41739 0.42214 0.42671 0.43027 0.43811 0.44207 0.45528 0.46196 0.48555 0.49144 0.49924 0.50331 0.52626 0.53086 0.53854 0.55582 0.56873 0.58437 0.61319 0.62351 0.62473 0.63040 0.65853 0.65991 0.68377 0.69922 0.70257 0.72553 0.74809 0.76187 0.78657 0.81493 0.83328 0.86653 0.89090 0.89774 0.91083 0.91797 0.92785 0.95477 0.96166 0.98221 0.98549 0.99408 1.00702 1.03221 1.04019 1.04600 1.07034 1.08327 1.10903 1.13067 1.14614 1.16552 1.18304 1.18524 1.20738 1.24736 1.27106 1.29459 1.30006 1.33446 1.38252 1.40679 1.45668 1.49247 1.68758 22.28137 22.35691 22.49300 22.52721 22.55262 22.56679 22.57050 22.59175 22.62227 22.63608 22.65021 22.67576 22.68438 22.70131 22.71503 22.77407 22.78033 41.55987 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243863 -0.364987 -0.335640 -0.518536 0.578730 0.135482 0.316024 -0.435780 -0.415540 -0.230532 -0.245340 -0.346713 -0.354429 -0.246301 -0.413230 -0.374431 0.438611 -0.806109 0.276476 0.253128 0.276492 0.247689 0.234810 0.226237 0.226604 0.224319 0.227050 0.276764 0.229314 0.232992 0.233713 0.229788 0.227189 0.240020 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 O C C C C C C C C C C C C C C C C C -0.243863 -0.088512 -0.082512 0.005645 0.578730 0.135482 0.316024 -0.200970 -0.189302 -0.003928 -0.021021 -0.119663 -0.077665 -0.016987 -0.180237 -0.140718 0.438611 -0.109112 0.00000 -2.98457873e-01 -1.28258507e+00 -4.05706667e-01 2.66953489e+02 -1.04232064e+01 1.78294778e+02 -3.47653543e+00 1.07176508e+01 1.35164156e+02 -36.8120 -10.9810 -0.0007 0.0004 0.0005 0.9771 4.1089 14.1327 27.9307 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 -36.4593 13.5170 27.7144 36.0047 65.4115 101.6586 125.8492 151.3502 195.7801 246.1751 269.8930 302.2466 332.2391 346.1384 383.9549 403.5322 404.4155 449.8878 487.3917 526.7375 554.5672 589.7378 616.0024 633.8897 678.5208 701.8732 724.0299 734.4168 758.0162 766.6131 793.5983 801.4138 843.4374 847.5132 862.6656 878.2097 909.8063 944.5296 964.5144 972.8461 981.8028 987.8577 992.3983 993.0093 999.1340 1012.4898 1030.0804 1039.2345 1046.9250 1065.8040 1079.3145 1088.2173 1120.4174 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