Gaussian 09 GINC-KIMIK2028 CBGUSER 000146947 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21590.inp" -scrdir="/scratch/" chk=000146947.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146947 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 8 3 5 8 4 10 7 20 21 6 12 9 11 8 22 23 10 15 24 13 16 14 25 14 17 26 27 28 29 18 30 19 31 19 32 33 1.2179 1.3903 1.408 1.4689 1.4936 1.378 1.5296 1.095 1.0949 1.4243 1.4049 1.4252 1.442 1.509 1.0941 1.0941 1.3978 1.4977 1.0863 1.4181 1.4188 1.3914 1.0856 1.3942 1.4057 1.0887 1.0945 1.0946 1.0988 1.3978 1.0706 1.3908 1.0887 1.3855 1.0865 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 3 7 7 20 2 2 6 5 5 9 4 4 4 8 8 22 1 1 2 6 6 10 3 3 9 6 6 13 5 5 14 11 11 14 12 12 13 9 9 9 27 27 28 11 11 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 4 10 10 7 20 21 20 21 21 6 12 12 9 11 11 8 22 23 22 23 23 2 7 7 10 15 15 9 24 24 13 16 16 14 25 25 14 17 17 13 26 26 27 28 29 28 29 29 18 30 30 19 31 31 19 32 32 18 33 33 122.9262 106.5104 130.5635 114.0559 119.9363 126.0077 104.0075 111.0241 111.0085 110.8395 110.8404 109.0659 118.0706 122.9629 118.9664 117.3903 119.5153 123.0944 105.3867 111.0705 111.0626 109.7614 109.742 109.7319 125.6269 124.3337 110.0393 123.0072 126.527 110.4658 118.6694 118.7541 122.5765 119.3672 124.2916 116.3412 121.3826 121.5576 117.0597 119.8609 120.8077 119.3314 120.9075 118.3745 120.718 111.1885 111.1808 112.4106 114.559 103.5236 103.5249 122.3536 126.9438 110.7026 121.0382 120.5465 118.4152 119.9728 120.0713 119.9559 119.4864 120.2049 120.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 8 8 3 3 5 5 2 2 2 10 10 10 2 2 4 4 3 3 3 20 20 20 21 21 21 2 2 12 12 2 2 6 6 5 5 11 11 5 5 9 9 4 4 22 22 23 23 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 13 13 5 5 25 25 11 11 17 17 11 11 14 14 11 11 30 30 13 13 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 10 4 10 6 12 6 12 1 7 1 7 7 20 21 7 20 21 9 24 9 24 8 22 23 8 22 23 8 22 23 9 11 9 11 14 25 14 25 10 15 10 15 13 16 13 16 1 2 1 2 1 2 3 24 3 24 27 28 29 27 28 29 14 17 14 17 18 30 18 30 13 26 13 26 12 26 12 26 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 179.9653 0.0008 -0.039 179.9965 -0.0059 179.9901 179.9996 -0.0044 -179.9648 -0.0635 0.0304 179.9317 0.1213 119.3755 -119.1262 -179.9167 -60.6625 60.8358 0.0044 179.9802 -179.9556 0.0202 -0.1478 -118.9525 118.6296 -119.5277 121.6676 -0.7503 119.2143 0.4096 -122.0084 0.0055 -179.995 -179.9907 0.0089 179.9998 0.0024 -0.0042 179.9983 -0.0005 -179.9076 -180.0 0.093 -0.0046 179.991 179.9949 -0.0095 -179.9618 0.1353 -60.2866 119.8106 60.3825 -119.5203 -0.0046 -179.9794 179.9157 -0.0591 64.3511 -64.5713 179.8916 -115.5657 115.5119 -0.0252 -0.0044 179.9955 179.9996 -0.0004 -179.9953 0.0344 0.0004 -179.9699 -0.005 -179.9931 179.9926 0.0044 0.0093 179.9972 -179.9907 -0.0028 0.0003 179.9967 -179.9997 -0.0033 -0.0002 -179.9989 179.9744 -0.0243 -0.0001 -179.9987 -179.9966 0.0047 0.0 179.9987 179.9987 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9237 LenP2D= 30808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.44D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.00797 0.00874 0.01442 0.01472 0.01573 0.01731 0.01737 0.01795 0.01837 0.01872 0.01934 0.01965 0.01986 0.02062 0.02108 0.02109 0.02123 0.02136 0.02185 0.02193 0.02205 0.02248 0.02254 0.03932 0.04116 0.05495 0.05878 0.06828 0.07366 0.08359 0.08417 0.08641 0.10827 0.14405 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16079 0.16120 0.22011 0.22427 0.22665 0.22703 0.23401 0.24074 0.24595 0.24849 0.24943 0.24998 0.25001 0.25288 0.29046 0.30436 0.32267 0.32414 0.33361 0.33905 0.34192 0.34244 0.34280 0.34294 0.34343 0.34347 0.34826 0.34969 0.34976 0.35224 0.35239 0.35323 0.35347 0.37123 0.37398 0.39228 0.39903 0.40384 0.41669 0.43112 0.43820 0.44347 0.45156 0.45378 0.45809 0.46063 0.46493 0.47511 0.48998 0.82015 0.93690 RFO step: Lambda=-4.32761099D-05 EMin= 5.43210896D-03 1 2 3 0.00208056 0.00000462 0.00000000 0.00000461 0.00000229 0.00000229 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 A61 A62 A63 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 2.38945 2.65251 2.71201 2.81714 2.87587 2.66241 2.93696 2.09000 2.09004 2.75551 2.72445 2.75684 2.79932 2.92087 2.08781 2.08788 2.67334 2.87914 2.07174 2.74769 2.71198 2.60409 2.06623 2.71970 2.70133 2.07210 2.08887 2.08888 2.08454 2.65249 2.05013 2.64064 2.07208 2.68366 2.07094 2.06963 2.11665 1.90719 2.25934 1.96550 2.08280 2.23488 1.81791 1.93778 1.93724 1.95480 1.95450 1.86339 2.09493 2.07071 2.11754 2.04611 2.04830 2.18878 1.85573 1.96933 1.96892 1.90118 1.90065 1.86668 2.24114 2.16362 1.87842 2.09809 2.18971 1.99539 2.12779 2.08551 2.06989 2.07737 2.18839 2.01743 2.10661 2.05709 2.11949 2.10335 2.11042 2.06942 2.11320 2.10000 2.06999 1.95996 1.96000 1.91380 1.88935 1.86814 1.86808 2.13943 2.11217 2.03159 2.11965 2.06353 2.10000 2.11042 2.07848 2.09429 2.06902 2.10820 2.10597 3.14090 0.00008 -0.00081 3.14154 -0.00005 3.14146 -3.14149 0.00002 -3.13972 -0.00187 0.00174 3.13958 0.00309 2.11012 -2.10331 -3.13935 -1.03232 1.03744 -0.00019 3.14123 -3.14089 0.00053 -0.00400 -2.08702 2.07814 -2.09960 2.10056 -0.01746 2.09080 0.00778 -2.11025 0.00012 -3.14151 -3.14138 0.00017 3.14158 0.00004 -0.00010 3.14155 -0.00024 -3.14037 3.14140 0.00127 -0.00011 3.14139 3.14144 -0.00025 -3.14143 0.00370 -1.01445 2.13068 1.01556 -2.12250 0.00028 -3.14114 3.14057 -0.00086 1.06411 -1.07007 3.13864 -2.07610 2.07290 -0.00157 -0.00002 3.14155 -3.14153 0.00004 -3.14154 0.00036 -0.00004 -3.14132 -0.00004 -3.14149 3.14150 0.00005 0.00010 3.14155 -3.14147 -0.00002 -0.00003 3.14155 3.14154 -0.00006 0.00003 -3.14155 3.14132 -0.00026 0.00001 -3.14155 -3.14157 0.00005 -0.00001 3.14156 3.14157 -0.00005 -0.00005 0.00016 0.00001 -0.00093 -0.00015 -0.00038 -0.00066 -0.00004 -0.00004 -0.00136 0.00026 -0.00043 -0.00077 -0.00009 -0.00004 -0.00006 -0.00063 -0.00065 0.00002 -0.00099 0.00011 -0.00013 -0.00001 0.00005 -0.00008 -0.00005 -0.00002 0.00001 -0.00013 -0.00058 -0.00004 -0.00022 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 -0.00014 0.00023 -0.00003 -0.00010 0.00013 -0.00002 0.00003 0.00001 0.00011 0.00008 -0.00019 -0.00003 -0.00011 0.00013 0.00017 0.00017 -0.00034 -0.00002 0.00016 0.00017 0.00000 -0.00006 -0.00026 0.00005 -0.00027 0.00021 0.00021 -0.00030 0.00009 -0.00015 0.00025 -0.00009 0.00012 -0.00033 0.00021 -0.00027 -0.00043 0.00070 0.00009 -0.00011 0.00002 -0.00024 0.00054 -0.00030 -0.00001 -0.00001 0.00004 -0.00027 0.00012 0.00013 0.00001 -0.00047 0.00047 0.00001 -0.00015 0.00014 -0.00018 0.00025 -0.00007 0.00006 0.00012 -0.00018 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 0.00004 -0.00007 0.00004 -0.00002 0.00011 -0.00011 -0.00002 0.00011 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00003 -0.00011 -0.00002 0.00008 0.00000 0.00009 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00005 -0.00005 0.00023 0.00013 -0.00011 -0.00021 -0.00002 -0.00001 0.00000 0.00001 -0.00016 0.00021 0.00002 -0.00018 0.00019 0.00000 -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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00022 0.00004 0.00017 0.00011 0.00019 0.00008 0.00007 0.00007 0.00007 0.00018 0.00017 0.00022 0.00027 0.00022 0.00007 0.00007 0.00001 0.00002 0.00008 0.00020 0.00008 -0.00010 0.00004 0.00019 0.00009 0.00005 0.00004 0.00004 0.00006 0.00000 0.00004 0.00003 0.00005 0.00014 0.00006 0.00005 -0.00004 0.00009 -0.00005 -0.00002 -0.00010 0.00011 -0.00003 0.00010 0.00010 0.00005 0.00005 -0.00025 0.00013 -0.00029 0.00016 -0.00013 -0.00017 0.00030 0.00006 0.00012 0.00012 0.00001 0.00001 -0.00032 0.00014 -0.00004 -0.00010 -0.00006 0.00014 -0.00008 0.00021 0.00009 -0.00030 -0.00001 0.00015 -0.00014 -0.00002 -0.00032 0.00034 0.00006 0.00005 -0.00011 -0.00001 0.00018 -0.00017 0.00001 0.00001 -0.00023 -0.00049 0.00037 0.00037 0.00008 -0.00041 0.00033 0.00004 -0.00020 0.00016 0.00005 -0.00007 0.00002 -0.00009 0.00007 0.00002 0.00001 0.00000 0.00001 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-0.00009 0.00030 0.00003 -0.00021 0.00007 -0.00027 0.00000 2.38974 2.65293 2.71214 2.81421 2.87539 2.66154 2.93424 2.08991 2.08996 2.75211 2.72543 2.75657 2.79797 2.92059 2.08775 2.08779 2.67189 2.87710 2.07184 2.74538 2.71266 2.60346 2.06628 2.72008 2.70122 2.07197 2.08888 2.08898 2.08389 2.65096 2.04970 2.63990 2.07201 2.68364 2.07071 2.06938 2.11639 1.90682 2.25997 1.96521 2.08245 2.23553 1.81806 1.93830 1.93721 1.95640 1.95554 1.86027 2.09525 2.06916 2.11877 2.04607 2.04808 2.18903 1.85568 1.97168 1.97100 1.90141 1.89998 1.86270 2.24164 2.16252 1.87901 2.09865 2.18954 1.99500 2.12755 2.08686 2.06877 2.07744 2.18803 2.01772 2.10557 2.05346 2.12415 2.10418 2.11006 2.06894 2.11233 2.10349 2.06737 1.95956 1.95962 1.91498 1.88562 1.86983 1.86989 2.13975 2.10871 2.03473 2.11986 2.06231 2.10102 2.10971 2.07997 2.09350 2.06927 2.10915 2.10477 3.14015 -0.00040 -0.00205 3.14059 0.00050 -3.14145 -3.14034 0.00089 3.13671 0.00154 -0.00556 -3.14073 0.00167 2.11097 -2.10604 -3.14108 -1.03178 1.03439 0.00045 3.14135 -3.13992 0.00098 -0.00063 -2.08525 2.08184 -2.09779 2.10077 -0.01532 2.09476 0.01014 -2.10595 -0.00063 3.14054 3.14133 -0.00068 -3.14114 0.00032 0.00009 3.14154 0.00068 -3.14074 -3.14045 0.00131 0.00083 -3.14036 -3.14123 0.00077 -3.13602 -0.00049 -1.00613 2.12940 1.01889 -2.12876 -0.00061 -3.14151 3.14084 -0.00007 1.06398 -1.06474 3.14116 -2.07745 2.07701 -0.00027 -0.00041 3.14143 3.14082 -0.00052 -3.14147 0.00040 0.00051 -3.14080 0.00038 3.14152 -3.14108 0.00007 -0.00021 -3.14136 3.14114 -0.00002 0.00019 -3.14153 -3.14116 0.00030 -0.00016 3.14151 3.14117 -0.00035 0.00020 3.14154 -3.14126 0.00008 -0.00022 -3.14156 3.14130 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001359 0.000225 0.008817 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205890e-05 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 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 8 3 5 8 4 10 7 20 21 6 12 9 11 8 22 23 10 15 24 13 16 14 25 14 17 26 27 28 29 18 30 19 31 19 32 33 1.2644 1.4036 1.4351 1.4908 1.5218 1.4089 1.5542 1.106 1.106 1.4582 1.4417 1.4589 1.4813 1.5457 1.1048 1.1049 1.4147 1.5236 1.0963 1.454 1.4351 1.378 1.0934 1.4392 1.4295 1.0965 1.1054 1.1054 1.1031 1.4036 1.0849 1.3974 1.0965 1.4201 1.0959 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 2 2 4 3 3 3 7 7 20 2 2 6 5 5 9 4 4 4 8 8 22 1 1 2 6 6 10 3 3 9 6 6 13 5 5 14 11 11 14 12 12 13 9 9 9 27 27 28 11 11 18 13 13 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 4 10 10 7 20 21 20 21 21 6 12 12 9 11 11 8 22 23 22 23 23 2 7 7 10 15 15 9 24 24 13 16 16 14 25 25 14 17 17 13 26 26 27 28 29 28 29 29 18 30 30 19 31 31 19 32 32 18 33 33 121.2752 109.274 129.4508 112.615 119.3358 128.0491 104.1588 111.0268 110.9959 112.0015 111.9843 106.7642 120.0308 118.6431 121.3261 117.2333 117.3587 125.408 106.3258 112.8345 112.811 108.9296 108.8995 106.953 128.4077 123.9661 107.6258 120.2117 125.4609 114.3274 121.9131 119.4911 118.5957 119.0244 125.3854 115.5902 120.7001 117.8623 121.4376 120.5133 120.918 118.5687 121.0774 120.321 118.6016 112.2974 112.2994 109.6527 108.2519 107.0368 107.0334 122.5802 121.0183 116.4015 121.4472 118.2318 120.321 120.9183 119.0879 119.9938 118.5461 120.791 120.6629 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 5 5 8 8 3 3 8 8 3 3 5 5 2 2 2 10 10 10 2 2 4 4 3 3 3 20 20 20 21 21 21 2 2 12 12 2 2 6 6 5 5 11 11 5 5 9 9 4 4 22 22 23 23 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 13 13 5 5 25 25 11 11 17 17 11 11 14 14 11 11 30 30 13 13 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 10 10 10 10 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 10 4 10 6 12 6 12 1 7 1 7 7 20 21 7 20 21 9 24 9 24 8 22 23 8 22 23 8 22 23 9 11 9 11 14 25 14 25 10 15 10 15 13 16 13 16 1 2 1 2 1 2 3 24 3 24 27 28 29 27 28 29 14 17 14 17 18 30 18 30 13 26 13 26 12 26 12 26 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 179.9606 0.0045 -0.0467 179.9972 -0.0028 -180.0075 -179.9939 0.0013 180.1075 -0.107 0.0995 -180.115 0.1769 120.9012 -120.5106 -179.8717 -59.1474 59.4408 -0.0112 179.9789 -179.9597 0.0304 -0.229 -119.5773 119.0688 -120.2982 120.3535 -1.0005 119.7941 0.4458 -120.9081 0.0072 180.0046 180.012 0.0095 -180.0007 0.0023 -0.0055 179.9975 -0.0135 -179.9299 -180.0108 0.0728 -0.0061 -180.0114 -180.0088 -0.0142 -179.9907 0.2119 -58.1237 122.079 58.1871 -121.6102 0.0159 -179.9743 179.9412 -0.049 60.9688 -61.3106 179.8306 -118.9519 118.7687 -0.0901 -0.0013 179.9976 180.0036 0.0025 -179.9972 0.0209 -0.0024 -179.9843 -0.0023 180.0059 -180.0055 0.0028 0.0057 -180.0025 180.0067 -0.0014 -0.0018 -180.0024 -180.0029 -0.0035 0.0015 180.0022 179.9842 -0.0151 0.0008 180.0022 -179.9986 0.0028 -0.0006 -180.002 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13242 0.85924 0.96991 0.84692 1.34763 1.08913 0.97349 0.43202 0.19739 0.34719 1.17423 0.81365 0.74711 0.46752 0.92660 0.92804 0.80331 0.00906 0.08621 0.23758 1.17436 0.81362 0.76246 0.38019 0.92366 0.95281 0.73283 -0.10028 -0.22324 0.19757 1.17417 0.81418 0.72239 0.62916 0.88122 0.89775 0.93646 0.10740 0.13746 0.25783 1.17427 0.81368 0.75777 0.39500 0.93224 0.94125 0.77305 -0.18775 -0.18134 0.20022 1.17425 0.81366 0.74677 0.48383 0.92423 0.91938 0.79736 -0.14339 -0.01895 0.21716 1.17418 0.81413 0.72579 0.62027 0.91076 0.86575 0.93848 0.15588 0.05261 0.26185 1.17456 0.81363 0.79351 0.30160 0.93140 0.88490 0.68778 0.13526 0.07923 0.16452 1.17437 0.81374 0.75799 0.38204 0.93348 0.91616 0.73954 -0.05694 -0.29136 0.19305 1.17429 0.81385 0.74736 0.56771 0.92750 0.94534 0.78458 0.24614 0.26857 0.24639 1.17428 0.81368 0.75129 0.45719 0.92301 0.92928 0.78342 -0.09931 -0.12641 0.21082 1.17431 0.81392 0.74881 0.58197 0.94966 0.94589 0.74496 0.15628 0.14667 0.22931 1.17425 0.81373 0.75861 0.38530 0.94410 0.93597 0.77863 -0.09731 -0.37161 0.20099 1.17434 0.81389 0.75110 0.57450 0.94186 0.94420 0.74788 0.18144 0.14832 0.24631 1.17414 0.81416 0.72259 0.76233 0.94066 0.88830 0.92786 0.27306 0.20604 0.23007 1.17431 0.81391 0.75368 0.52613 0.92519 0.96330 0.75419 -0.01759 0.17009 0.25788 1.17434 0.81394 0.75190 0.56026 0.92648 0.94755 0.75905 0.07959 0.20988 0.24695 1.17436 0.81403 0.75285 0.52900 0.93976 0.93666 0.75545 0.10422 0.06929 0.24569 1.17436 0.81408 0.75433 0.52566 0.94873 0.93144 0.75419 0.13896 -0.03570 0.23859 0.51526 0.24299 0.51528 0.24277 0.51235 0.23222 0.51233 0.23206 0.52145 0.22354 0.51314 0.18476 0.51931 0.23537 0.51308 0.24603 0.51303 0.24627 0.51849 0.21580 0.52803 0.21945 0.52003 0.23185 0.52130 0.24463 0.52118 0.24307 0.9914 -3.9957 0.0007 4.1169 -96.1251 -105.4060 -113.0557 11.9829 0.0004 -0.0020 8.7372 -0.5438 -8.1934 11.9829 0.0004 -0.0020 16.3203 -12.5563 -0.0066 46.0179 -30.7099 -0.0076 -16.7767 4.4185 0.0013 0.0122 -4514.9688 -1688.8377 -141.2530 118.2969 -0.0144 114.6551 0.0345 0.0125 0.0052 -1150.4968 -879.5063 -328.3899 0.0315 -0.0052 -12.4060 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482600 0.000000 3.587269 1.403646 0.000000 3.699083 2.434971 1.521846 0.000000 3.190371 1.435136 2.474148 3.794546 0.000000 4.628290 2.506075 2.894272 4.407761 1.458151 0.000000 2.484296 2.450893 2.426641 1.554174 3.860549 4.904783 0.000000 1.264442 1.490766 2.360936 2.480936 2.645917 3.938346 1.545659 0.000000 5.293014 2.844507 2.468504 3.915822 2.490255 1.458856 4.850162 4.318796 0.000000 4.857413 2.427537 1.408889 2.635141 2.838950 2.491295 3.810596 3.692258 1.414671 0.000000 5.615562 3.835010 4.373323 5.882035 2.511150 1.481338 6.281238 5.155757 2.612821 3.883182 0.000000 3.023433 2.474224 3.771821 4.899327 1.441718 2.527984 4.560666 3.075601 3.829055 4.279684 2.889700 0.000000 5.468298 4.291437 5.186702 6.612049 2.857004 2.529540 6.688482 5.339858 3.904758 5.016114 1.454014 2.453111 0.000000 4.319933 3.741939 4.922670 6.174995 2.450739 2.904000 5.931609 4.453624 4.358717 5.151592 2.512066 1.378024 1.439204 0.000000 6.816384 4.360411 3.800805 5.102678 3.936888 2.651133 6.226802 5.822609 1.523576 2.469489 3.201209 5.172710 4.650134 5.447478 0.000000 7.024275 5.090428 5.376727 6.896480 3.869336 2.591528 7.495120 6.485720 3.157686 4.567789 1.435117 4.318913 2.444652 3.779980 3.032106 0.000000 6.752419 5.719348 6.598949 8.037347 4.285674 3.848464 8.104808 6.726529 5.117303 6.333611 2.508680 3.736950 1.429483 2.466252 5.592192 2.809193 0.000000 8.037985 6.317992 6.728412 8.250250 4.996589 3.874165 8.756920 7.642496 4.560426 5.968576 2.489812 5.135843 2.821915 4.260344 4.337957 1.403636 2.421983 0.000000 7.934105 6.599209 7.271186 8.770016 5.181446 4.386127 9.041243 7.761675 5.397819 6.747405 2.906119 4.916288 2.465827 3.759839 5.485851 2.456706 1.397364 1.420134 0.000000 4.414114 3.187848 2.178769 1.105979 4.470852 4.953445 2.219582 3.249758 4.307791 2.981514 6.416360 5.605414 7.218706 6.848034 5.337185 7.343082 8.627998 8.710422 9.299716 0.000000 4.410562 3.185091 2.178398 1.106004 4.468090 4.951876 2.219385 3.246050 4.307950 2.982729 6.414494 5.601796 7.215921 6.844535 5.337895 7.341871 8.625162 8.708895 9.297437 1.775406 0.000000 2.801642 3.199401 3.200687 2.229076 4.548003 5.620321 1.104819 2.172015 5.580120 4.534204 6.966466 5.134520 7.315631 6.496031 6.933509 8.189705 8.713427 9.433238 9.681365 2.981682 2.396982 0.000000 2.801549 3.195906 3.196873 2.228817 4.543679 5.615076 1.104861 2.171654 5.574664 4.529445 6.961050 5.130933 7.310720 6.491978 6.928129 8.183913 8.708424 9.427424 9.675893 2.396932 2.984222 1.775727 0.000000 5.753594 3.419542 2.169710 2.896869 3.935263 3.477146 4.324770 4.529947 2.165139 1.096315 4.771748 5.375924 6.002413 6.227134 2.602093 5.237996 7.267087 6.635560 7.552005 2.988519 2.991607 4.984387 4.980019 0.000000 2.214133 2.656842 4.058577 4.900541 2.178878 3.498931 4.220263 2.674685 4.668975 4.861498 3.982710 1.093400 3.454301 2.160140 6.095673 5.412300 4.625079 6.201509 5.886362 5.631011 5.626868 4.693332 4.691000 5.936903 0.000000 4.705118 4.624075 5.889533 7.050124 3.449020 4.000426 6.627532 5.096564 5.455104 6.216588 3.494371 2.151030 2.187364 1.096508 6.525294 4.631668 2.663851 4.858484 4.059573 7.736690 7.732791 7.124883 7.121353 7.299693 2.501910 0.000000 7.313945 4.921898 4.479346 5.796547 4.352487 3.009778 6.867233 6.383725 2.195706 3.219225 3.237949 5.465244 4.647442 5.577791 1.105382 2.806852 5.435031 3.979571 5.185294 6.166506 5.903748 7.462982 7.667541 3.368835 6.433125 6.616038 0.000000 7.314755 4.922722 4.478925 5.795890 4.354378 3.011921 6.866285 6.384452 2.195736 3.218105 3.241396 5.467801 4.651102 5.581046 1.105389 2.810659 5.439039 3.983451 5.189358 5.902477 6.166735 7.671602 7.455639 3.366573 6.435452 6.619467 1.791404 0.000000 7.247879 4.766710 3.898379 4.963430 4.645467 3.531649 6.275723 6.142165 2.160685 2.489945 4.270751 5.985729 5.708372 6.410641 1.103092 4.122809 6.690042 5.397009 6.579224 5.062525 5.063508 6.952947 6.948483 2.136504 6.823734 7.501325 1.775720 1.775686 0.000000 7.485094 5.318681 5.318748 6.799994 4.296480 2.865484 7.607576 6.785234 2.892684 4.276967 2.200258 5.024025 3.449437 4.695045 2.271982 1.084880 3.892126 2.121648 3.411507 7.161866 7.161526 8.314043 8.308038 4.745859 6.104196 5.618470 1.977254 1.980315 3.293191 0.000000 6.934092 6.276359 7.299242 8.671556 4.877029 4.703436 8.562047 7.102793 6.054560 7.190583 3.487668 4.029075 2.174542 2.653194 6.639779 3.905487 1.096497 3.424648 2.168406 9.294472 9.291189 9.124431 9.119834 8.172167 4.728605 2.378285 6.497897 6.501904 7.730802 4.988619 0.000000 9.071240 7.241492 7.518947 9.034051 5.975240 4.749820 9.654456 8.613100 5.207230 6.619029 3.469209 6.207964 3.917717 5.356237 4.677474 2.160280 3.418299 1.095895 2.184901 9.442957 9.441840 10.337804 10.331790 7.157437 7.281259 5.936420 4.214619 4.218114 5.647877 2.418848 4.337314 0.000000 8.901534 7.669849 8.365158 9.861795 6.244512 5.481286 10.104571 8.795306 6.473663 7.833886 4.001300 5.878496 3.460861 4.637821 6.474107 3.449026 2.172313 2.191496 1.095203 10.389914 10.387540 10.732649 10.727178 8.619637 6.794889 4.746365 6.115924 6.119984 7.553452 4.306497 2.511575 2.526528 0.000000 0.7829109 0.2678210 0.2003146 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9183 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.60D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.218042339502 -768.323666550244 -0.105624210742 -768.426623689247 -0.102957139004 -766.039688409574 2.386935279673 -768.273530664760 -2.233842255186 -768.504985325879 -0.231454661119 -768.516292637271 -0.011307311392 -768.518781063392 -0.002488426121 -768.519093247255 -0.000312183864 -768.519102184158 -0.000008936903 -768.519129765788 -0.000027581630 -768.519128544743 0.000001221045 -768.519130251734 -0.000001706991 -768.519130249927 0.000000001807 -768.519130270040 -0.000000020113 -768.519130273440 -0.000000003401 -768.519130273468 -0.000000000028 -768.519130273525 -0.000000000056 -768.519130273525 0.000000000000 -768.519130274 19 7.660296810170e+02 -4.414505653016e+03 1.566416954596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90048766e-01 -1.57202905e+00 2.70357929e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002437072 0.073650129 0.000058285 -0.019633622 -0.002418627 0.000043254 -0.004673548 -0.000335719 0.000016506 -0.006410201 0.000526415 -0.000104368 -0.000791591 -0.006617721 -0.000023098 0.000293575 -0.012721397 -0.000037087 -0.007348491 -0.009187242 0.000110483 0.009310024 -0.031778565 -0.000159010 -0.006157750 -0.028662266 0.000124044 0.001105356 0.002120961 -0.000028359 0.004089804 -0.017963380 0.000011752 0.016815452 0.033194151 0.000008059 0.014722238 -0.001336122 0.000003767 -0.036092807 0.018099101 0.000017750 0.002000779 -0.014231253 -0.000107680 0.020180085 -0.005003345 -0.000035500 0.017519142 0.002900265 -0.000006215 -0.006914523 -0.012445928 0.000000454 0.012320464 0.021936952 0.000013310 -0.002581613 -0.007034207 -0.002803686 -0.002600294 -0.007030009 0.002881758 -0.005733829 0.005522518 0.002169006 -0.005701784 0.005506288 -0.002211300 0.003014336 -0.006787429 -0.000003443 -0.008826117 -0.000536827 -0.000001022 0.003923989 0.003754434 -0.000005707 0.012146061 -0.000374778 0.000100318 0.012103136 -0.000391633 -0.000026510 -0.008492664 0.001101410 -0.000009255 -0.012503631 -0.006397384 0.000005328 -0.002202202 0.005976756 0.000002065 0.002893228 -0.005481406 -0.000003458 0.006664069 0.002445859 -0.000000440 0.073650129 0.012175319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.544222020723 -768.544636122957 -0.000414102234 -768.544519395621 0.000116727336 -768.544660730843 -0.000141335222 -768.544667113090 -0.000006382247 -768.544746435371 -0.000079322282 -768.544746278071 0.000000157300 -768.544746671405 -0.000000393333 -768.544746787348 -0.000000115943 -768.544746807928 -0.000000020580 -768.544746810261 -0.000000002334 -768.544746810310 -0.000000000048 -768.544746810378 -0.000000000068 -768.544746810335 0.000000000043 -768.544746810 14 7.645763324494e+02 -4.366539138025e+03 1.543259156206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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0.86682 0.88564 0.93155 0.11237 0.14492 0.24252 1.17436 0.81372 0.75300 0.47310 0.91443 0.92421 0.75808 -0.15064 -0.17795 0.21051 1.17435 0.81374 0.74233 0.55091 0.90156 0.90098 0.78667 -0.15103 -0.08046 0.22467 1.17426 0.81416 0.72363 0.65098 0.89644 0.85142 0.93217 0.15796 0.06574 0.25190 1.17466 0.81369 0.79025 0.35662 0.91519 0.86749 0.66815 0.11629 0.07170 0.17661 1.17445 0.81381 0.75620 0.42479 0.91830 0.89922 0.73381 -0.06008 -0.27236 0.20010 1.17434 0.81392 0.74694 0.57518 0.91276 0.93509 0.78233 0.21902 0.26507 0.25681 1.17436 0.81374 0.74715 0.51017 0.90512 0.91267 0.77354 -0.10887 -0.14873 0.21949 1.17434 0.81393 0.74923 0.59819 0.95662 0.92874 0.74082 0.13575 0.13960 0.22956 1.17435 0.81379 0.75413 0.45708 0.92649 0.91397 0.76597 -0.08063 -0.35788 0.20907 1.17438 0.81391 0.75122 0.58295 0.93794 0.93152 0.74598 0.18377 0.14139 0.24844 1.17418 0.81421 0.72176 0.76553 0.93286 0.87860 0.92251 0.26460 0.19875 0.22621 1.17435 0.81394 0.75235 0.54851 0.91766 0.94903 0.75586 -0.00282 0.17158 0.26077 1.17438 0.81397 0.75216 0.57062 0.91631 0.94253 0.75545 0.08083 0.19683 0.25129 1.17440 0.81408 0.75273 0.54011 0.93081 0.92404 0.75293 0.09333 0.05548 0.24813 1.17440 0.81412 0.75325 0.54427 0.94230 0.91643 0.75158 0.13222 -0.01950 0.24322 0.51022 0.25065 0.51020 0.25048 0.50752 0.24018 0.50748 0.24000 0.51695 0.24218 0.50689 0.18503 0.51571 0.24369 0.50845 0.25173 0.50843 0.25173 0.51451 0.23696 0.52343 0.23358 0.51658 0.23787 0.51645 0.25738 0.51593 0.25193 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226300 -0.136617 0.344410 -0.547430 0.307177 0.136286 -0.518653 0.049342 0.411764 -0.681469 0.201357 -0.466778 0.423658 -0.511502 -0.899204 -0.341217 -0.454361 -0.286034 -0.252296 0.239129 0.239316 0.252291 0.252514 0.240871 0.308085 0.240605 0.239822 0.239841 0.248538 0.242986 0.245554 0.226175 0.232138 0.00000 3.25119430e-01 -1.62093249e+00 4.50991296e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8264 -4.1200 0.0011 4.2021 -94.6573 -105.6868 -114.5088 11.9423 -0.0028 0.0035 10.2937 -0.7358 -9.5578 11.9423 -0.0028 0.0035 10.6922 -17.5011 -0.0401 46.9883 -28.5576 -0.0084 -17.3080 5.4176 0.0023 0.0065 -4595.4295 -1791.0145 -143.9900 126.2241 -0.0343 136.5133 0.0729 0.0349 -0.0064 -1185.0361 -913.1276 -348.0190 0.0515 -0.0403 -10.6443 0 -768.5447468 3.623E-9 4.052E-4 7.6530891,-0.5470802,-7.1060088,8.8788344,-0.0020657,0.0025876 C01 [X(C18H14O1)] 0.3251194 -1.6209325 0.000451 @ -0.000138806 -0.000051097 0.000149691 -0.000530353 0.001024084 0.000090018 0.000040578 -0.000481806 0.000047420 0.000176421 0.001121132 -0.000051834 0.000907521 -0.001401041 -0.000015759 -0.000333554 0.000798888 -0.000040865 0.000565992 -0.000963818 0.000175497 0.000702150 -0.000829395 -0.000405481 -0.000142105 -0.000188183 0.000128917 0.000194450 0.000343136 -0.000035712 -0.000434443 0.000817579 0.000011343 0.000547635 0.000739491 0.000015748 -0.000302165 -0.000823950 0.000002729 -0.000509862 0.000104081 0.000008628 -0.000914014 0.000175361 -0.000009882 0.001077640 -0.000063966 -0.000031438 0.000272199 -0.000264982 -0.000002188 -0.000482626 -0.000301448 0.000002310 -0.000274057 0.000299952 0.000005231 -0.000085252 -0.000198945 0.000210537 -0.000088828 -0.000194991 -0.000206836 -0.000217225 0.000211502 -0.000264627 -0.000177115 0.000218096 0.000256627 0.000150307 -0.000081044 -0.000003171 -0.000390669 -0.000384000 -0.000005058 0.000363815 -0.000166995 -0.000005726 0.000249413 0.000122108 -0.000186016 0.000298273 0.000141031 0.000179413 0.000052757 0.000132916 -0.000009131 -0.000443402 0.000124518 -0.000008659 -0.000149006 0.000009455 0.000000924 0.000055869 0.000168273 -0.000000849 -0.000041537 -0.000155944 -0.000001803 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146947 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22083.inp" -scrdir="/scratch/" chk=000146947-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 000146947 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001428 0.000405 0.012270 0.004226 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.542010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.1589269651 218 512 218 65 65 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 33 33 33 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482600 0.000000 3.587268 1.403646 0.000000 3.699083 2.434971 1.521846 0.000000 3.190371 1.435136 2.474148 3.794546 0.000000 4.628289 2.506074 2.894271 4.407761 1.458150 0.000000 2.484296 2.450893 2.426641 1.554174 3.860549 4.904783 0.000000 1.264441 1.490766 2.360936 2.480935 2.645917 3.938345 1.545660 0.000000 5.293014 2.844507 2.468503 3.915822 2.490256 1.458857 4.850162 4.318796 0.000000 4.857412 2.427537 1.408889 2.635141 2.838950 2.491295 3.810596 3.692258 1.414671 0.000000 5.615561 3.835010 4.373323 5.882035 2.511150 1.481338 6.281238 5.155756 2.612821 3.883183 0.000000 3.023432 2.474223 3.771820 4.899327 1.441718 2.527983 4.560666 3.075600 3.829055 4.279684 2.889700 0.000000 5.468297 4.291436 5.186701 6.612049 2.857003 2.529539 6.688482 5.339857 3.904758 5.016114 1.454014 2.453111 0.000000 4.319932 3.741938 4.922668 6.174995 2.450738 2.903999 5.931609 4.453623 4.358717 5.151592 2.512065 1.378024 1.439204 0.000000 6.816384 4.360411 3.800805 5.102678 3.936888 2.651133 6.226802 5.822609 1.523576 2.469489 3.201209 5.172710 4.650133 5.447477 0.000000 7.024275 5.090428 5.376727 6.896481 3.869336 2.591529 7.495121 6.485720 3.157687 4.567789 1.435117 4.318913 2.444652 3.779981 3.032106 0.000000 6.752419 5.719348 6.598948 8.037347 4.285673 3.848463 8.104808 6.726529 5.117303 6.333611 2.508680 3.736950 1.429483 2.466253 5.592192 2.809192 0.000000 8.037985 6.317992 6.728412 8.250250 4.996589 3.874166 8.756921 7.642496 4.560427 5.968577 2.489813 5.135844 2.821916 4.260344 4.337957 1.403636 2.421983 0.000000 7.934105 6.599209 7.271186 8.770017 5.181446 4.386127 9.041244 7.761675 5.397819 6.747406 2.906120 4.916289 2.465827 3.759840 5.485852 2.456707 1.397365 1.420135 0.000000 4.414113 3.187848 2.178769 1.105979 4.470853 4.953445 2.219581 3.249758 4.307791 2.981514 6.416360 5.605413 7.218706 6.848033 5.337185 7.343083 8.627998 8.710423 9.299717 0.000000 4.410562 3.185091 2.178399 1.106004 4.468091 4.951876 2.219384 3.246050 4.307950 2.982729 6.414494 5.601796 7.215921 6.844535 5.337895 7.341872 8.625161 8.708896 9.297438 1.775406 0.000000 2.801641 3.199401 3.200687 2.229075 4.548002 5.620320 1.104818 2.172015 5.580120 4.534203 6.966466 5.134519 7.315630 6.496030 6.933509 8.189705 8.713426 9.433238 9.681365 2.981681 2.396982 0.000000 2.801549 3.195906 3.196873 2.228817 4.543679 5.615075 1.104861 2.171654 5.574663 4.529445 6.961050 5.130932 7.310719 6.491977 6.928128 8.183913 8.708424 9.427425 9.675894 2.396932 2.984222 1.775727 0.000000 5.753594 3.419543 2.169710 2.896870 3.935263 3.477146 4.324770 4.529947 2.165139 1.096315 4.771748 5.375924 6.002413 6.227134 2.602093 5.237996 7.267087 6.635561 7.552005 2.988519 2.991608 4.984387 4.980019 0.000000 2.214133 2.656842 4.058576 4.900541 2.178877 3.498930 4.220263 2.674685 4.668974 4.861498 3.982709 1.093399 3.454301 2.160139 6.095672 5.412300 4.625079 6.201509 5.886362 5.631011 5.626867 4.693332 4.691000 5.936903 0.000000 4.705119 4.624075 5.889533 7.050124 3.449020 4.000426 6.627533 5.096564 5.455105 6.216589 3.494371 2.151030 2.187364 1.096508 6.525294 4.631668 2.663851 4.858484 4.059573 7.736691 7.732792 7.124883 7.121353 7.299693 2.501910 0.000000 7.313945 4.921898 4.479346 5.796547 4.352487 3.009778 6.867234 6.383725 2.195706 3.219226 3.237949 5.465245 4.647443 5.577791 1.105382 2.806852 5.435031 3.979572 5.185294 6.166506 5.903749 7.462982 7.667541 3.368835 6.433125 6.616038 0.000000 7.314755 4.922722 4.478925 5.795890 4.354378 3.011921 6.866285 6.384451 2.195736 3.218105 3.241396 5.467801 4.651102 5.581045 1.105389 2.810660 5.439038 3.983451 5.189359 5.902477 6.166735 7.671602 7.455638 3.366573 6.435452 6.619467 1.791404 0.000000 7.247879 4.766710 3.898379 4.963430 4.645467 3.531650 6.275723 6.142165 2.160685 2.489945 4.270751 5.985729 5.708372 6.410640 1.103093 4.122810 6.690042 5.397009 6.579225 5.062525 5.063508 6.952947 6.948483 2.136504 6.823734 7.501326 1.775720 1.775686 0.000000 7.485094 5.318681 5.318748 6.799995 4.296480 2.865485 7.607576 6.785234 2.892684 4.276968 2.200258 5.024025 3.449436 4.695045 2.271983 1.084880 3.892125 2.121647 3.411507 7.161867 7.161526 8.314043 8.308038 4.745859 6.104196 5.618470 1.977254 1.980316 3.293192 0.000000 6.934092 6.276358 7.299242 8.671556 4.877029 4.703436 8.562048 7.102793 6.054560 7.190584 3.487669 4.029076 2.174543 2.653194 6.639779 3.905487 1.096498 3.424648 2.168406 9.294473 9.291189 9.124431 9.119834 8.172168 4.728605 2.378285 6.497898 6.501904 7.730803 4.988619 0.000000 9.071240 7.241492 7.518947 9.034051 5.975240 4.749821 9.654456 8.613100 5.207231 6.619029 3.469210 6.207965 3.917717 5.356238 4.677475 2.160280 3.418299 1.095895 2.184901 9.442958 9.441841 10.337804 10.331790 7.157437 7.281259 5.936420 4.214619 4.218115 5.647878 2.418848 4.337314 0.000000 8.901533 7.669849 8.365157 9.861795 6.244511 5.481286 10.104571 8.795305 6.473663 7.833886 4.001300 5.878496 3.460862 4.637821 6.474107 3.449026 2.172313 2.191496 1.095203 10.389914 10.387540 10.732648 10.727178 8.619636 6.794888 4.746364 6.115924 6.119984 7.553452 4.306496 2.511574 2.526528 0.000000 C18H14O 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 0 232.1919999999999 AuxInfo=1/0/N:15,19,18,17,16,14,4,12,7,10,9,13,3,11,5,8,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:33O1C3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s4;s1s2s7;s6;s3s9;s6;s5;s11;s12s13;s9;s11;s13;s16;s17s18;s4;s4;s7;s7;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7829110 0.2678210 0.2003146 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= 10153 NPrTT= 52444 LenC2= 9183 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.60D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.266289726548 -768.360101716301 -0.093811989753 -768.423468267284 -0.063366550983 -766.252090732950 2.171377534334 -768.291049433020 -2.038958700071 -768.526359193309 -0.235309760288 -768.539043721859 -0.012684528550 -768.544212848596 -0.005169126737 -768.544673502126 -0.000460653530 -768.544690479781 -0.000016977654 -768.544692725518 -0.000002245738 -768.544757781223 -0.000065055705 -768.544757921546 -0.000000140323 -768.544757931156 -0.000000009610 -768.544758066208 -0.000000135052 -768.544758077104 -0.000000010896 -768.544758077725 -0.000000000621 -768.544758077806 -0.000000000080 -768.544758077825 -0.000000000020 -768.544758078 19 7.645762445565e+02 -4.366539000277e+03 1.543259070678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.04D+03 2.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.97D+02 2.45D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.10D+00 9.71D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 6.65D-04 2.05D-03. 77 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.17D-07 4.48D-05. 17 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 2.34D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 4.20D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.887 -5.641 220.903 0.009 0.010 86.568 662.385 -3.834 518.397 0.047 0.041 140.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2615.400S 2017-07-20T11:48:39.000+02:00 -18.74617 -9.98225 -9.93737 -9.93178 -9.92841 -9.92690 -9.92571 -9.91994 -9.91429 -9.91276 -9.91158 -9.91018 -9.90986 -9.90886 -9.90735 -9.90695 -9.90601 -9.90432 -9.89831 -0.93973 -0.81125 -0.78856 -0.75349 -0.74122 -0.69889 -0.69564 -0.66654 -0.65682 -0.63866 -0.60358 -0.57316 -0.56066 -0.55013 -0.52691 -0.49519 -0.48026 -0.45432 -0.44660 -0.43292 -0.42904 -0.41426 -0.40163 -0.39431 -0.38963 -0.38242 -0.37450 -0.36531 -0.35560 -0.35483 -0.34947 -0.34939 -0.34120 -0.33516 -0.33002 -0.32202 -0.31312 -0.29820 -0.29669 -0.28736 -0.27818 -0.25486 -0.24061 -0.20923 -0.19756 -0.19376 -0.09586 -0.06942 -0.04893 -0.02593 0.00898 0.02654 0.07497 0.08595 0.08691 0.09215 0.09873 0.10480 0.11721 0.12079 0.12873 0.12913 0.13237 0.13879 0.15431 0.16015 0.16118 0.16860 0.17545 0.18481 0.19672 0.20464 0.20747 0.21400 0.21770 0.22850 0.23082 0.23564 0.23890 0.24758 0.25207 0.25475 0.26225 0.26429 0.27150 0.27968 0.29132 0.29666 0.31023 0.31502 0.31520 0.32246 0.32904 0.33125 0.33236 0.33736 0.34770 0.35301 0.35315 0.36190 0.36832 0.37123 0.37552 0.38491 0.38785 0.39116 0.39894 0.41296 0.41381 0.42023 0.42369 0.42812 0.43744 0.44638 0.46686 0.47338 0.47385 0.48222 0.48489 0.49129 0.51167 0.51420 0.52944 0.53084 0.54463 0.55830 0.57237 0.57746 0.58325 0.60331 0.61233 0.62528 0.63656 0.64736 0.65478 0.66638 0.68688 0.70886 0.74691 0.76091 0.78180 0.80073 0.82941 0.84735 0.86297 0.86538 0.89211 0.90555 0.92536 0.93750 0.95242 0.96429 0.98411 0.99428 1.00366 1.01982 1.03549 1.04397 1.06036 1.08207 1.10108 1.11392 1.11773 1.14499 1.16478 1.17198 1.18371 1.19894 1.20541 1.21911 1.24050 1.26695 1.30207 1.32582 1.37802 1.42271 1.46240 1.48550 1.51054 1.74226 22.26085 22.45511 22.51760 22.54542 22.57004 22.58535 22.60676 22.61117 22.64360 22.65302 22.67993 22.69095 22.70943 22.73675 22.75875 22.78472 22.79380 22.82197 41.56761 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226294 -0.136577 0.344348 -0.547410 0.307145 0.136353 -0.518668 0.049326 0.411813 -0.681469 0.201260 -0.466791 0.423659 -0.511489 -0.899225 -0.341215 -0.454364 -0.286036 -0.252298 0.239136 0.239323 0.252296 0.252519 0.240879 0.308097 0.240608 0.239829 0.239848 0.248538 0.242991 0.245555 0.226175 0.232137 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 O C C C C C C C C C C C C C C C C C C -0.226294 -0.136577 0.344348 -0.068951 0.307145 0.136353 -0.013853 0.049326 0.411813 -0.440590 0.201260 -0.158694 0.423659 -0.270882 -0.171011 -0.098223 -0.208809 -0.059860 -0.020161 0.00000 3.48355044e-01 1.61609243e+00 -4.51152360e-04 3.33887379e+02 -5.64065753e+00 2.20903428e+02 9.26184968e-03 9.92987450e-03 8.65681338e+01 -0.0009 -0.0006 -0.0004 5.7134 8.8108 9.8429 17.2679 66.9526 78.1218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7913 66.9121 78.0999 89.0104 169.5256 178.3758 211.7710 242.7862 265.8517 319.0165 330.4890 352.6663 356.4350 410.1303 416.2963 485.3300 491.5308 507.1314 525.3255 534.1943 539.9522 552.2088 613.5047 621.8653 639.9546 646.7652 681.2710 723.5232 740.5405 760.6070 809.5407 812.3874 834.1187 845.1405 869.8062 884.1681 897.8343 959.3931 963.4131 977.7971 990.7450 999.7728 1007.7370 1022.0576 1024.7688 1039.8945 1047.4071 1053.3120 1117.5965 1137.6110 1153.2264 1181.0276 1185.6279 1200.3435 1216.2915 1235.6829 1249.5593 1261.7289 1274.5057 1295.8484 1311.9528 1364.5586 1375.1980 1392.7917 1400.0803 1409.8984 1424.2282 1434.9322 1454.8301 1459.8470 1488.4218 1497.4396 1503.5706 1539.1863 1579.8870 1592.6247 1611.2862 1619.1008 1632.3127 2976.7095 2994.0960 3018.0247 3041.5551 3061.4687 3076.8855 3077.8390 3121.8023 3123.7033 3127.2216 3133.8138 3159.1763 3162.8983 3259.7718 3.3243 4.3722 2.3247 3.3697 3.2032 6.1738 4.1794 4.1748 6.6459 3.4606 2.0177 5.9393 1.7820 4.6775 2.5500 3.1279 5.4960 5.5824 3.1749 2.9319 5.2510 5.3872 5.6628 3.0323 2.7892 7.2514 5.6607 5.2236 2.5855 1.3138 5.9884 1.9313 1.5420 5.4290 2.0693 1.4889 1.7272 1.3976 5.5153 2.8617 1.3401 2.0724 2.6808 1.3470 4.1548 2.0889 1.6089 2.3096 3.0486 1.2188 1.8286 1.2217 1.5117 1.1149 1.4049 2.1402 1.6466 1.7484 2.0406 2.2116 2.7483 3.9334 5.1243 6.2064 1.4261 2.1549 2.0437 1.2553 1.7368 1.2879 1.0487 1.1493 3.6130 4.0555 7.6949 7.2240 8.3354 6.5978 7.2422 1.0374 1.0597 1.0617 1.1024 1.0984 1.1018 1.0976 1.0870 1.0912 1.0892 1.0911 1.0996 1.0971 1.0888 0.0001 0.0115 0.0084 0.0157 0.0542 0.1157 0.1104 0.1450 0.2767 0.2075 0.1298 0.4352 0.1334 0.4636 0.2604 0.4341 0.7823 0.8459 0.5162 0.4929 0.9020 0.9679 1.2558 0.6909 0.6730 1.7872 1.5480 1.6111 0.8354 0.4478 2.3123 0.7510 0.6321 2.2847 0.9224 0.6858 0.8203 0.7579 3.0161 1.6120 0.7750 1.2205 1.6040 0.8290 2.5707 1.3309 1.0400 1.5097 2.2435 0.9293 1.4329 1.0040 1.2520 0.9465 1.2245 1.9254 1.5148 1.6399 1.9530 2.1880 2.7871 4.3152 5.7098 7.0936 1.6471 2.5237 2.4425 1.5228 2.1659 1.6172 1.3689 1.5184 4.8125 5.6608 11.3163 10.7958 12.7504 10.1906 11.3691 5.4160 5.5970 5.6977 6.0089 6.0658 6.1456 6.1264 6.2416 6.2734 6.2757 6.3136 6.4659 6.4664 6.8166 0.0018 4.1627 0.0648 0.8327 2.2349 3.2172 4.8574 0.3295 2.2130 0.7038 2.2259 0.9672 3.1633 1.1052 1.0307 4.7308 1.6728 10.4431 0.1924 0.5598 2.1936 6.1882 4.6000 5.1676 0.5503 7.0196 0.1335 10.1991 7.1380 67.9607 0.8719 0.0023 8.6331 7.0684 11.4216 7.4477 46.4423 5.4316 6.9054 3.5332 0.5503 0.0063 12.3339 0.5864 9.6858 2.1170 7.9109 23.6900 29.8097 0.4543 40.9364 8.5159 35.9602 0.0214 5.0962 3.1225 24.4651 28.7514 1.1587 35.3469 27.6974 11.2642 1.1175 3.0930 4.2917 26.0517 11.1067 0.7511 29.4578 8.6028 14.3525 23.7421 32.9002 8.6595 147.4057 68.3314 123.4983 31.2742 35.2879 22.4479 27.2257 16.3276 7.6775 12.0912 13.1361 26.3683 0.4508 23.5322 8.2178 23.5077 37.5576 19.3565 8.6365 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.21 0.00 0.00 -0.06 -0.03 0.01 -0.10 0.03 -0.01 -0.10 0.03 0.00 -0.11 -0.03 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.22 -0.12 0.18 0.15 0.12 -0.18 0.16 0.00 0.00 0.49 0.00 0.00 -0.36 0.00 0.00 0.17 0.00 0.00 -0.36 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 0.04 0.00 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