Gaussian 09 GINC-KIMIK2021 CBGUSER 000076440 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8026.inp" -scrdir="/scratch/" chk=000076440.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 000076440 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 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 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 17 4 18 19 5 20 21 6 22 23 6 24 25 26 27 8 9 10 11 12 28 13 14 15 29 13 30 31 16 32 16 33 34 1.5388 1.5388 1.5178 1.089 1.5278 1.0973 1.0969 1.5278 1.097 1.0973 1.5258 1.097 1.0958 1.526 1.0957 1.097 1.097 1.0957 1.4044 1.3952 1.4153 1.4042 1.3917 1.0864 1.4044 1.4043 1.3951 1.0824 1.3952 1.086 1.088 1.3952 1.0881 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 7 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 4 5 5 26 1 1 8 7 7 10 7 7 12 8 8 13 8 8 15 9 9 13 10 10 12 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 3 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 8 9 9 10 11 11 12 28 28 13 14 14 15 29 29 13 30 30 12 31 31 16 32 32 16 33 33 15 34 34 110.9712 111.8331 104.8508 111.8665 104.8536 112.0439 111.4372 109.996 111.0714 109.2019 108.453 106.5371 111.4406 111.0694 109.9965 108.4527 109.1996 106.5376 111.6608 109.475 109.6102 109.4663 109.6354 106.8737 111.6536 109.6109 109.4755 109.6364 109.4658 106.8797 111.6892 109.3983 109.6441 109.4017 109.6416 106.948 122.0268 117.295 120.6782 119.2707 121.4461 119.2832 120.0506 121.662 118.2873 119.2834 119.2686 121.448 120.6828 124.4598 114.8573 120.0457 120.027 119.9273 120.6715 120.5402 118.7883 120.6802 120.5407 118.7791 120.0366 120.0386 119.9248 120.0486 119.9466 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 3 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 3 3 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 28 28 8 8 14 14 8 8 13 13 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 8 9 8 9 8 9 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 5 26 27 5 26 27 5 26 27 4 26 27 4 26 27 4 26 27 10 11 10 11 12 28 12 28 13 14 13 14 15 29 15 29 13 30 13 30 12 31 12 31 16 32 16 32 16 33 16 33 10 31 10 31 15 34 15 34 14 34 14 34 -54.7199 -175.9778 66.3246 179.6007 58.3429 -59.3548 57.9645 -63.2934 179.009 54.722 -66.3231 175.9795 -179.6174 59.3375 -58.3599 -57.9606 -179.0057 63.2969 -117.4317 62.595 117.3826 -62.5907 -0.0374 179.9893 54.8056 -66.5789 176.496 176.525 55.1405 -61.7846 -67.7561 170.8594 53.9343 -54.8003 -176.4877 66.5792 67.7609 -53.9265 -170.8596 -176.521 61.7915 -55.1415 -54.6438 66.6258 -176.3842 66.7458 -171.9847 -54.9946 -176.3196 -55.05 61.94 54.6399 -66.6277 176.3817 176.3126 55.045 -61.9456 -66.7452 171.9873 54.9967 -179.9587 0.0324 0.0137 -179.9951 179.9642 -0.0216 -0.0095 -179.9954 -0.0087 179.9953 180.0 0.004 -179.9954 0.0039 -0.0042 179.995 0.0001 -179.9925 179.9864 -0.0062 -0.0005 -179.9949 179.9954 0.001 0.0005 179.9949 -179.9954 -0.001 -0.0001 -179.9974 -179.9994 0.0032 0.0049 179.9994 179.9975 -0.008 -0.0049 -179.9975 -179.9994 0.008 0.0047 179.9973 -179.998 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8150 LenP2D= 27361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.85D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00530 0.00565 0.00609 0.01455 0.01883 0.01942 0.01982 0.01997 0.02001 0.02083 0.02090 0.02092 0.02093 0.02094 0.02161 0.02165 0.02168 0.02168 0.02180 0.02180 0.03715 0.03836 0.03927 0.04185 0.04803 0.04879 0.04971 0.05125 0.05528 0.05715 0.06150 0.06541 0.07989 0.08105 0.08134 0.08162 0.08173 0.08374 0.08619 0.12063 0.12070 0.13203 0.14128 0.16000 0.16000 0.16000 0.16003 0.16030 0.16086 0.16151 0.17369 0.21121 0.22005 0.22016 0.22463 0.23382 0.24330 0.24872 0.27545 0.27583 0.28272 0.29332 0.29418 0.29737 0.30224 0.31057 0.33970 0.33984 0.34017 0.34019 0.34020 0.34033 0.34047 0.34153 0.34157 0.34191 0.35030 0.35051 0.35145 0.35239 0.35253 0.35269 0.35289 0.35904 0.39279 0.41682 0.42294 0.43530 0.44564 0.45662 0.45675 0.45866 0.46647 0.48377 0.50719 RFO step: Lambda=-3.87993721D-06. 1 2 3 0.00211155 0.00000233 0.00000000 0.00000122 0.00000026 0.00000026 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 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.94372 2.94373 2.89269 2.09306 2.92416 2.09281 2.09612 2.92416 2.09612 2.09281 2.92397 2.09834 2.09345 2.92397 2.09346 2.09834 2.09804 2.09322 2.74169 2.65413 2.75277 2.71819 2.69477 2.07243 2.70656 2.71152 2.64015 2.06772 2.63489 2.07088 2.07241 2.63597 2.07314 2.70146 2.07111 2.07054 1.92158 1.95322 1.85814 1.95317 1.85816 1.91469 1.94673 1.91140 1.90613 1.92904 1.90701 1.86145 1.94674 1.90612 1.91141 1.90702 1.92904 1.86144 1.94502 1.90673 1.91749 1.90522 1.92488 1.86254 1.94502 1.91750 1.90672 1.92488 1.90522 1.86254 1.93888 1.90531 1.92394 1.90531 1.92393 1.86480 2.14349 2.07155 2.06814 2.07912 2.15539 2.04867 2.13391 2.07990 2.06938 2.09099 2.08783 2.10436 2.12401 2.08797 2.07121 2.09593 2.08741 2.09984 2.09828 2.07713 2.10777 2.11532 2.06692 2.10094 2.10312 2.09126 2.08880 2.08741 2.10244 2.09333 -0.96930 -3.11032 1.14035 3.12995 0.98893 -1.04358 1.03808 -1.10294 -3.13545 0.96929 -1.14037 3.11032 -3.12993 1.04360 -0.98890 -1.03808 3.13545 1.10295 -2.05852 1.08309 2.05829 -1.08328 -0.00011 3.14150 0.97487 -1.13186 3.11369 3.10575 0.99902 -1.03862 -1.13428 3.04219 1.00455 -0.97485 -3.11367 1.13187 1.13429 -1.00454 -3.04218 -3.10574 1.03862 -0.99903 -0.96281 1.13920 -3.10072 1.14480 -3.03638 -0.99312 -3.09737 -0.99537 1.04790 0.96280 -1.13921 3.10072 3.09738 0.99537 -1.04789 -1.14480 3.03638 0.99312 -3.14157 0.00004 0.00000 -3.14157 3.14157 -0.00002 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 3.14158 0.00000 0.00001 -3.14158 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00016 0.00016 0.00022 -0.00031 -0.00013 -0.00015 -0.00015 -0.00013 -0.00015 -0.00015 -0.00003 -0.00010 -0.00016 -0.00003 -0.00016 -0.00010 -0.00016 -0.00017 -0.00043 0.00007 -0.00057 -0.00007 -0.00006 -0.00015 -0.00008 0.00010 -0.00002 -0.00003 0.00007 -0.00011 -0.00006 -0.00010 -0.00005 0.00021 -0.00013 -0.00009 -0.00011 0.00011 -0.00005 0.00012 -0.00005 -0.00004 0.00007 0.00000 0.00003 -0.00003 -0.00006 -0.00001 0.00007 0.00003 0.00000 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00033 0.00038 -0.00005 0.00014 -0.00039 0.00025 -0.00003 0.00018 -0.00015 0.00013 0.00006 -0.00019 -0.00020 0.00013 0.00007 -0.00005 -0.00007 0.00012 -0.00014 0.00004 0.00010 -0.00013 0.00007 0.00005 0.00001 0.00010 -0.00011 0.00001 0.00008 -0.00009 0.00011 0.00011 0.00010 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00011 -0.00010 -0.00010 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00010 0.00008 0.00003 0.00000 0.00008 0.00000 0.00003 0.00004 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00003 -0.00016 0.00011 0.00011 -0.00011 0.00007 -0.00003 0.00001 0.00000 0.00017 0.00005 0.00011 0.00003 0.00001 0.00013 0.00000 0.00001 0.00001 0.00003 0.00015 0.00009 -0.00008 0.00009 -0.00008 -0.00018 -0.00001 -0.00004 0.00019 -0.00006 -0.00003 -0.00004 -0.00001 0.00019 -0.00004 -0.00003 -0.00006 -0.00004 0.00006 0.00003 -0.00008 0.00005 -0.00006 -0.00001 0.00006 -0.00008 0.00003 -0.00006 0.00005 -0.00001 0.00013 0.00001 -0.00005 0.00001 -0.00005 -0.00004 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0.00191 0.00149 0.00177 -0.00064 -0.00106 -0.00078 -0.00068 -0.00110 -0.00082 -0.00191 -0.00177 -0.00149 0.00062 0.00076 0.00104 0.00067 0.00081 0.00109 0.00093 0.00092 -0.00081 -0.00082 0.00006 0.00005 0.00023 0.00110 0.00120 0.00094 0.00181 0.00190 0.00022 0.00109 0.00119 -0.00023 -0.00119 -0.00109 -0.00022 -0.00119 -0.00108 -0.00093 -0.00189 -0.00179 -0.00165 -0.00229 -0.00212 -0.00207 -0.00271 -0.00254 -0.00276 -0.00340 -0.00323 0.00165 0.00229 0.00211 0.00275 0.00339 0.00322 0.00206 0.00270 0.00253 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00065 0.00065 0.00073 -0.00102 -0.00047 -0.00047 -0.00040 -0.00047 -0.00040 -0.00047 -0.00023 -0.00028 -0.00048 -0.00024 -0.00048 -0.00028 -0.00045 -0.00051 -0.00061 0.00003 -0.00144 0.00006 -0.00013 -0.00036 -0.00017 0.00023 -0.00021 -0.00018 0.00004 -0.00034 -0.00017 -0.00037 -0.00012 0.00049 -0.00035 -0.00026 -0.00005 0.00139 -0.00153 0.00143 -0.00154 -0.00001 0.00057 0.00028 0.00009 -0.00022 -0.00038 -0.00038 0.00057 0.00008 0.00027 -0.00038 -0.00021 -0.00037 -0.00006 0.00011 0.00062 -0.00063 0.00038 -0.00046 -0.00006 0.00061 0.00012 0.00039 -0.00062 -0.00047 -0.00054 -0.00011 0.00042 -0.00011 0.00042 -0.00007 -0.00081 0.00118 -0.00037 0.00026 -0.00088 0.00062 0.00017 0.00086 -0.00102 0.00056 0.00026 -0.00082 -0.00068 0.00032 0.00036 -0.00007 -0.00071 0.00078 -0.00055 -0.00008 0.00063 -0.00047 0.00012 0.00036 0.00015 0.00069 -0.00084 0.00012 0.00058 -0.00070 0.00199 0.00168 0.00193 -0.00085 -0.00115 -0.00091 -0.00067 -0.00097 -0.00072 -0.00199 -0.00193 -0.00169 0.00083 0.00089 0.00114 0.00066 0.00072 0.00096 0.00110 0.00108 -0.00098 -0.00099 0.00006 0.00004 0.00001 0.00076 0.00089 0.00061 0.00136 0.00149 -0.00021 0.00054 0.00067 -0.00001 -0.00089 -0.00075 0.00021 -0.00067 -0.00053 -0.00060 -0.00148 -0.00134 -0.00141 -0.00196 -0.00186 -0.00172 -0.00227 -0.00217 -0.00243 -0.00298 -0.00288 0.00141 0.00196 0.00186 0.00242 0.00297 0.00287 0.00171 0.00226 0.00216 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 2.94437 2.94438 2.89343 2.09204 2.92369 2.09234 2.09573 2.92369 2.09573 2.09234 2.92373 2.09806 2.09298 2.92373 2.09298 2.09806 2.09759 2.09272 2.74108 2.65416 2.75133 2.71824 2.69464 2.07206 2.70640 2.71176 2.63994 2.06754 2.63493 2.07054 2.07224 2.63560 2.07302 2.70194 2.07076 2.07028 1.92152 1.95462 1.85662 1.95460 1.85663 1.91468 1.94730 1.91168 1.90622 1.92882 1.90662 1.86107 1.94731 1.90620 1.91168 1.90663 1.92882 1.86107 1.94496 1.90684 1.91811 1.90460 1.92527 1.86207 1.94496 1.91811 1.90684 1.92527 1.90459 1.86207 1.93834 1.90520 1.92436 1.90520 1.92436 1.86473 2.14268 2.07273 2.06777 2.07938 2.15451 2.04930 2.13408 2.08076 2.06835 2.09155 2.08809 2.10354 2.12333 2.08829 2.07157 2.09586 2.08670 2.10062 2.09773 2.07706 2.10840 2.11485 2.06704 2.10130 2.10327 2.09196 2.08796 2.08753 2.10303 2.09262 -0.96731 -3.10863 1.14229 3.12910 0.98778 -1.04449 1.03741 -1.10391 -3.13617 0.96730 -1.14230 3.10863 -3.12909 1.04449 -0.98777 -1.03742 3.13617 1.10391 -2.05743 1.08417 2.05731 -1.08427 -0.00006 3.14154 0.97488 -1.13110 3.11458 3.10636 1.00038 -1.03712 -1.13448 3.04272 1.00522 -0.97486 -3.11456 1.13112 1.13449 -1.00521 -3.04271 -3.10635 1.03713 -1.00037 -0.96422 1.13724 -3.10259 1.14308 -3.03864 -0.99529 -3.09980 -0.99834 1.04501 0.96421 -1.13725 3.10258 3.09980 0.99834 -1.04502 -1.14309 3.03863 0.99528 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000570 0.000100 0.008379 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.376354e-06 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 3 7 17 4 18 19 5 20 21 6 22 23 6 24 25 26 27 8 9 10 11 12 28 13 14 15 29 13 30 31 16 32 16 33 34 1.5578 1.5578 1.5307 1.1076 1.5474 1.1075 1.1092 1.5474 1.1092 1.1075 1.5473 1.1104 1.1078 1.5473 1.1078 1.1104 1.1102 1.1077 1.4508 1.4045 1.4567 1.4384 1.426 1.0967 1.4323 1.4349 1.3971 1.0942 1.3943 1.0959 1.0967 1.3949 1.0971 1.4295 1.096 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 A64 A65 A66 2 2 2 3 3 7 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 3 6 6 24 4 4 4 5 5 26 1 1 8 7 7 10 7 7 12 8 8 13 8 8 15 9 9 13 10 10 12 10 10 16 11 11 16 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 3 7 17 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 5 26 27 26 27 27 8 9 9 10 11 11 12 28 28 13 14 14 15 29 29 13 30 30 12 31 31 16 32 32 16 33 33 15 34 34 110.0983 111.9115 106.4638 111.9084 106.4649 109.7035 111.5393 109.5152 109.2132 110.5258 109.2635 106.653 111.5397 109.2125 109.5157 109.2639 110.5256 106.6526 111.4413 109.2476 109.864 109.1611 110.2877 106.7155 111.4414 109.8646 109.2471 110.2876 109.161 106.7156 111.0898 109.1662 110.2338 109.1663 110.2332 106.845 122.8129 118.6914 118.4957 119.1248 123.4949 117.3803 122.2639 119.1694 118.5666 119.8047 119.6241 120.5712 121.6968 119.6319 118.6714 120.088 119.6 120.312 120.2228 119.011 120.7663 121.1991 118.426 120.3749 120.4998 119.8206 119.6796 119.6 120.4612 119.9388 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 3 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 2 2 3 3 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 1 1 9 9 1 1 8 8 7 7 11 11 7 7 10 10 7 7 28 28 8 8 14 14 8 8 13 13 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 8 9 8 9 8 9 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 5 26 27 5 26 27 5 26 27 4 26 27 4 26 27 4 26 27 10 11 10 11 12 28 12 28 13 14 13 14 15 29 15 29 13 30 13 30 12 31 12 31 16 32 16 32 16 33 16 33 10 31 10 31 15 34 15 34 14 34 14 -55.5368 -178.208 65.3375 179.3329 56.6617 -59.7928 59.4776 -63.1936 -179.6481 55.5364 -65.3382 178.2079 -179.3316 59.7939 -56.66 -59.4774 179.6481 63.1942 -117.9448 62.0564 117.9314 -62.0675 -0.0064 179.9947 55.8557 -64.8506 178.4011 177.9462 57.2399 -59.5084 -64.9892 174.3045 57.5562 -55.8546 -178.4004 64.8513 64.9899 -57.5558 -174.3042 -177.9459 59.5084 -57.24 -55.1648 65.2714 -177.6583 65.5922 -173.9716 -56.9014 -177.4664 -57.0303 60.04 55.1642 -65.2719 177.6581 177.4666 57.0305 -60.0395 -65.5922 173.9717 56.9017 -179.9987 0.0022 0.0001 -179.9989 179.9988 -0.0014 -0.0001 179.9997 -0.0001 -179.9999 179.999 -0.0008 179.9994 -0.0001 0.0004 180.0008 0.0 179.9995 -179.9998 -0.0002 0.0 179.9992 179.9998 -0.001 0.0006 -179.9994 -179.9992 0.0008 0.0003 -179.9995 179.9998 0.0 0.0001 -179.9991 -179.9995 0.0013 0.0001 179.9999 180.0 -0.0002 -0.0005 179.9997 179.9993 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.538769 0.000000 1.538841 2.535900 0.000000 2.533874 1.527823 2.956021 0.000000 2.533986 2.956138 1.527823 2.525400 0.000000 2.960017 2.526504 2.526540 1.525802 1.525975 0.000000 1.517840 2.531579 2.532138 3.885791 3.886199 4.376727 0.000000 2.556801 3.614109 3.614280 4.898518 4.898678 5.516017 1.404434 0.000000 2.488466 3.065864 3.066516 4.480927 4.481411 4.822898 1.395155 2.432761 0.000000 3.843878 4.778142 4.778070 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0.25972 0.51921 0.28252 0.51998 0.27333 0.51999 0.27330 0.51922 0.28249 0.51877 0.28587 0.52028 0.27649 0.52192 0.23517 0.52383 0.24522 0.52163 0.25025 0.52011 0.23943 0.52015 0.23975 0.52123 0.24783 0.52101 0.24731 0.6348 0.1867 0.0006 0.6617 -88.1910 -87.7520 -100.7400 -0.3931 -0.0017 -0.0021 4.0367 4.4757 -8.5124 -0.3931 -0.0017 -0.0021 -71.7414 -5.9269 0.0002 -22.0862 -3.5623 0.0152 -0.1311 -0.6281 0.0002 0.0043 -3864.7182 -1027.4391 -417.0959 -22.7680 -0.0358 -26.2273 -0.0265 0.0251 0.0103 -809.8209 -779.1672 -286.8644 -0.0040 -0.0047 -1.9246 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 0 192.17119999999994 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557752 0.000000 1.557753 2.553604 0.000000 2.567293 1.547400 2.985045 0.000000 2.567299 2.985049 1.547399 2.551710 0.000000 3.006653 2.557153 2.557155 1.547297 1.547298 0.000000 1.530748 2.559193 2.559148 3.930757 3.930732 4.433349 0.000000 2.618223 3.691485 3.691344 4.991378 4.991280 5.624237 1.450839 0.000000 2.525899 3.114739 3.114778 4.553862 4.553888 4.907576 1.404506 2.453961 0.000000 3.935073 4.880575 4.880437 6.293566 6.293463 6.918782 2.506829 1.456702 2.830174 0.000000 3.075379 4.164369 4.164193 5.175790 5.175658 5.881083 2.545052 1.438403 3.797289 2.473507 0.000000 3.861249 4.445794 4.445787 5.933709 5.933703 6.330043 2.478803 2.858764 1.426013 2.450703 4.295267 0.000000 4.404037 5.169322 5.169240 6.671734 6.671672 7.196798 2.874845 2.499472 2.443618 1.432251 3.789490 1.394326 0.000000 5.117228 6.087827 6.087651 7.432526 7.432389 8.123595 3.817440 2.499448 4.265040 1.434877 2.827643 3.762526 2.490121 0.000000 4.472483 5.510646 5.510447 6.498071 6.497913 7.242529 3.820073 2.476430 4.929328 2.844337 1.397109 5.125786 4.276574 2.441158 0.000000 5.339777 6.355813 6.355612 7.527981 7.527820 8.270347 4.328715 2.878438 5.125197 2.465403 2.454151 4.915905 3.770343 1.394894 1.429549 0.000000 1.107601 2.152055 2.152071 2.756716 2.756739 3.316657 2.170996 2.696174 3.438497 4.144898 2.587196 4.647647 4.923799 5.095998 3.928534 5.022167 0.000000 2.192187 1.107469 3.514063 2.196060 3.992068 3.520237 2.778809 3.596906 3.405459 4.698951 3.970737 4.541933 5.078853 5.786128 5.195701 6.000401 2.498528 0.000000 2.189568 1.109221 2.828522 2.181135 3.394478 2.835615 2.799512 4.113657 2.815163 5.088497 4.879777 4.098531 5.064381 6.410766 6.220417 6.892138 3.074611 1.777900 0.000000 2.189559 2.828518 1.109220 3.394482 2.181139 2.835628 2.799453 4.113509 2.815190 5.088341 4.879608 4.098505 5.064275 6.410576 6.220221 6.891930 3.074616 3.835126 2.651216 0.000000 2.192194 3.514067 1.107469 3.992063 2.196057 3.520238 2.778746 3.596667 3.405526 4.698713 3.970431 4.541927 5.078718 5.785821 5.195350 6.000046 2.498557 4.355478 3.835136 1.777896 0.000000 2.843310 2.181802 3.399815 1.110396 2.833100 2.180588 4.245533 5.047614 5.135946 6.434007 4.916885 6.483861 7.031973 7.420553 6.144431 7.308994 2.576179 2.509195 3.094458 4.078488 4.229856 0.000000 3.525892 2.187838 3.989956 1.107809 3.514555 2.193182 4.739814 5.812277 5.196741 7.035380 6.046913 6.517505 7.318754 8.183179 7.334123 8.320066 3.771385 2.531910 2.500894 4.220569 5.039784 1.779838 0.000000 3.525902 3.989960 2.187846 3.514554 1.107810 2.193182 4.739781 5.812136 5.196783 7.035227 6.046724 6.517499 7.318661 8.182968 7.333886 8.319820 3.771416 5.039788 4.220563 2.500907 2.531916 3.843817 4.359764 0.000000 2.843316 3.399822 2.181795 2.833099 1.110396 2.180588 4.245508 5.047512 5.135970 6.433902 4.916740 6.483855 7.031911 7.420409 6.144257 7.308820 2.576204 4.229865 4.078487 3.094456 2.509184 2.662323 3.843817 1.779839 0.000000 3.421467 2.836952 2.836960 2.180535 2.180537 1.110235 4.639013 5.976457 4.789438 7.140940 6.466674 6.163417 7.198084 8.443447 7.858200 8.759497 4.014008 3.846329 2.664300 2.664322 3.846337 3.093380 2.502933 2.502935 3.093381 0.000000 4.009820 3.518001 3.517997 2.192401 2.192394 1.107686 5.484442 6.606342 6.012789 7.944072 6.719856 7.436253 8.281743 9.100841 8.039632 9.151322 4.133174 4.363246 3.845638 3.845647 4.363238 2.501220 2.537362 2.537349 2.501213 1.781106 0.000000 2.701523 2.946782 2.946931 4.236790 4.236891 4.404509 2.162593 3.450811 1.096682 3.926604 4.698668 2.175284 3.424442 5.361478 5.917590 6.201663 3.773890 3.461899 2.316793 2.316975 3.462120 5.013145 4.776909 4.777064 5.013233 4.068819 5.504016 0.000000 2.728464 3.770478 3.770321 4.504560 4.504441 5.195353 2.792084 2.196042 4.181452 3.472347 1.094192 4.963109 4.686442 3.921510 2.148504 3.437125 1.905567 3.658400 4.657506 4.657365 3.658133 4.083120 5.417450 5.417284 4.082983 5.919122 5.927875 4.907447 0.000000 4.711801 5.126614 5.126650 6.576660 6.576685 6.881964 3.458919 3.954430 2.185911 3.447946 5.391128 1.095862 2.165049 4.652172 6.195968 5.891461 5.595107 5.269729 4.572405 4.572430 5.269794 7.245274 7.062592 7.062636 7.245298 6.550050 7.985990 2.491739 6.042935 0.000000 5.500624 6.227494 6.227401 7.743602 7.743529 8.272089 3.971507 3.488312 3.444690 2.185762 4.657593 2.170539 1.096674 2.708042 4.900106 4.099103 6.003217 6.086668 6.067848 6.067730 6.086512 8.111066 8.354569 8.354456 8.110992 8.231258 9.362175 4.335501 5.629586 2.508408 0.000000 6.076266 6.995782 6.995609 8.396904 8.396765 9.076766 4.686299 3.484955 4.886181 2.181987 3.924659 4.088128 2.698935 1.097058 3.441902 2.167224 6.141289 6.677732 7.211787 7.211595 6.677431 8.443817 9.108927 9.108712 8.443673 9.322731 10.082140 5.960832 5.018566 4.792037 2.451991 0.000000 5.108578 6.103342 6.103141 6.899723 6.899557 7.655151 4.704844 3.465262 5.908886 3.940316 2.162406 6.197780 5.372545 3.430681 1.095986 2.190060 4.371810 5.765832 6.927339 6.927144 5.765477 6.381423 7.734456 7.734206 6.381235 8.383276 8.343468 6.849729 2.467121 7.275358 5.977612 4.344635 0.000000 6.409190 7.409709 7.409497 8.546403 8.546228 9.309859 5.424397 3.974058 6.193836 3.460120 3.442127 5.888728 4.655220 2.166995 2.192615 1.095682 6.029227 7.007426 7.967660 7.967440 7.007051 8.265344 9.327149 9.326879 8.265155 9.830658 10.161962 7.277258 4.332317 6.813091 4.797384 2.505090 2.519055 0.000000 1.0485050 0.3165720 0.2703251 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= 193 193 193 193 193 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 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= 8778 NPrTT= 44346 LenC2= 8114 LenP2D= 27137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.336069370659 -619.441463524483 -0.105394153824 -619.638930950531 -0.197467426048 -619.640972878764 -0.002041928233 -619.643849024329 -0.002876145566 -619.644786868391 -0.000937844062 -619.644810861702 -0.000023993311 -619.644815860259 -0.000004998557 -619.644567057644 0.000248802615 -619.644567550667 -0.000000493023 -619.644567431018 0.000000119649 -619.644567686757 -0.000000255738 -619.644567695708 -0.000000008951 -619.644567695820 -0.000000000112 -619.644567695932 -0.000000000112 -619.644567695952 -0.000000000020 -619.644567696 16 6.172920072517e+02 -3.528691469989e+03 1.246342341735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49750992e-01 7.34430380e-02 2.27378815e-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 34 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 1 1 0.001777110 -0.006203308 -0.000033500 0.001869744 -0.000406161 -0.004077023 0.001804821 -0.000448293 0.004062594 0.001877408 -0.000346016 -0.002546914 0.001895427 -0.000384850 0.002424961 0.004458428 0.002135338 0.000066728 0.034400157 -0.006838471 0.000062670 0.010372643 0.006132662 0.000007007 0.009308661 0.006496519 0.000006276 -0.010280697 -0.006359666 -0.000012366 -0.013481473 0.029003537 0.000001328 -0.021576068 -0.010001665 0.000003547 0.001449788 -0.023050603 -0.000003711 -0.018616842 0.014307147 -0.000005677 0.019315560 0.009607425 -0.000012758 -0.022766089 -0.013952340 0.000020192 -0.005142164 0.010453055 0.000002835 -0.005345143 0.000588480 -0.004646193 -0.000714551 -0.007859493 0.000983062 -0.000722385 -0.007836758 -0.000982649 -0.005353008 0.000587889 0.004647166 -0.001040074 0.008287069 -0.000413981 0.003735661 -0.000796174 -0.006858689 0.003751247 -0.000800337 0.006882122 -0.001036197 0.008306166 0.000410763 0.002036975 -0.007905507 0.000011075 0.007462236 0.002898946 0.000000746 0.006952968 0.000048737 -0.000001155 0.009818564 -0.002341117 -0.000004189 -0.000587443 -0.006711788 -0.000002492 -0.006397867 -0.000608405 0.000006574 -0.003619851 -0.005201659 0.000004353 0.000519571 0.006409788 -0.000000254 -0.006127118 0.002789855 -0.000002447 0.034400157 0.008134491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -619.657144901052 -619.657376591356 -0.000231690304 -619.657360837524 0.000015753832 -619.657381400359 -0.000020562835 -619.657225184809 0.000156215550 -619.657225554566 -0.000000369757 -619.657225417641 0.000000136925 -619.657225655369 -0.000000237728 -619.657225665347 -0.000000009978 -619.657225665527 -0.000000000180 -619.657225665648 -0.000000000121 -619.657225665655 -0.000000000008 -619.657225666 12 6.162257370219e+02 -3.493391371771e+03 1.229319294544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.913822 -9.912130 -9.909415 -9.903739 -9.903390 -9.902425 -9.902163 -9.901686 -9.900725 -9.899678 -9.897361 -9.887257 -9.887250 -9.887173 -9.887171 -9.886629 -0.790883 -0.754832 -0.736990 -0.703664 -0.667947 -0.666070 -0.662763 -0.633996 -0.564618 -0.550865 -0.548268 -0.540892 -0.510300 -0.488425 -0.456773 -0.451230 -0.437688 -0.416923 -0.397813 -0.389472 -0.384017 -0.376563 -0.374945 -0.363331 -0.351624 -0.350374 -0.338498 -0.327579 -0.326508 -0.322025 -0.300916 -0.295126 -0.292346 -0.284558 -0.282641 -0.266380 -0.260421 -0.254422 -0.241920 -0.217596 -0.186353 -0.065504 -0.037454 -0.005281 0.051625 0.087992 0.093754 0.096088 0.104229 0.110300 0.121180 0.122546 0.124483 0.129272 0.133675 0.139073 0.139896 0.152851 0.162443 0.164092 0.173868 0.188075 0.194056 0.196270 0.198040 0.207160 0.210947 0.213423 0.214179 0.223134 0.224208 0.231280 0.234253 0.244528 0.253920 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15.955469 15.954474 15.954351 15.955065 15.957352 15.954268 15.954014 15.958220 15.959492 15.957011 15.957489 15.958448 1.461666 1.361223 1.461981 1.514886 1.550836 1.621532 1.398747 1.592858 1.498990 1.415452 1.450211 1.362233 1.364811 1.162420 1.101005 1.416736 1.167818 1.007426 1.201997 1.133938 0.957890 1.214820 1.245192 1.399776 1.280276 1.000475 1.236281 1.141190 1.146540 1.320274 1.332417 1.103916 1.409143 1.043628 1.271941 1.176084 1.237953 1.438115 1.198412 1.170562 1.248580 1.394914 1.426960 1.432877 1.578783 1.151712 1.093535 1.170147 0.961122 1.132892 1.094980 1.161879 1.420044 1.195233 1.036601 0.909588 1.403273 1.115258 1.198797 1.236598 1.445172 1.496091 1.553381 1.298557 1.236202 1.502867 1.005697 1.121023 1.217006 1.306184 1.293001 0.977380 1.102752 1.164940 1.183526 1.241048 1.232838 1.416522 1.349615 1.630517 1.490958 1.399489 1.436166 1.454805 1.528845 2.118482 1.591861 1.615111 1.402941 1.834721 1.644145 1.518448 1.694873 1.611988 1.419857 1.476135 1.394442 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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 1.17429 0.81400 0.71704 0.64452 0.86003 0.90830 0.86088 0.00616 0.17369 0.02849 1.17432 0.81419 0.72312 0.63813 0.86906 0.90043 0.88052 0.09657 0.19160 0.15753 1.17432 0.81419 0.72312 0.63813 0.86907 0.90044 0.88050 0.09658 0.19162 0.15750 1.17430 0.81424 0.72275 0.62691 0.86733 0.89823 0.88660 0.08832 0.18429 0.13729 1.17430 0.81424 0.72275 0.62691 0.86732 0.89822 0.88661 0.08831 0.18428 0.13731 1.17431 0.81428 0.72357 0.62163 0.88949 0.90828 0.85328 0.14805 0.19278 0.05693 1.17440 0.81378 0.75214 0.43896 0.90247 0.91792 0.75334 -0.25086 -0.16443 0.21026 1.17436 0.81375 0.74917 0.51962 0.91037 0.91534 0.77417 -0.13027 -0.07255 0.22081 1.17435 0.81400 0.74970 0.55257 0.92902 0.92600 0.76700 0.19039 0.06995 0.25468 1.17436 0.81380 0.75496 0.44789 0.91425 0.92270 0.76624 -0.26947 -0.14347 0.21054 1.17437 0.81397 0.75135 0.55114 0.93915 0.91708 0.75813 0.14521 0.09766 0.25369 1.17439 0.81410 0.75185 0.53831 0.91830 0.93956 0.75361 -0.02607 0.15862 0.25099 1.17437 0.81400 0.75115 0.56985 0.93862 0.91420 0.76393 0.19024 0.10000 0.25353 1.17438 0.81399 0.75209 0.56037 0.92298 0.93172 0.75715 0.12931 0.14115 0.25361 1.17441 0.81411 0.75297 0.53313 0.91270 0.93742 0.75568 -0.02754 0.15634 0.25179 1.17441 0.81414 0.75345 0.53569 0.92784 0.92424 0.75510 0.10882 0.00703 0.24805 0.52021 0.28883 0.51457 0.26744 0.51467 0.28801 0.51467 0.28800 0.51457 0.26743 0.51346 0.29465 0.51474 0.28395 0.51473 0.28395 0.51346 0.29465 0.51327 0.29829 0.51513 0.28544 0.51766 0.25394 0.51883 0.25783 0.51670 0.26015 0.51603 0.24666 0.51618 0.24810 0.51632 0.25912 0.51620 0.25668 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 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 H H -0.187401 -0.445467 -0.445467 -0.400259 -0.400258 -0.382613 0.452026 0.125236 -0.427675 0.408213 -0.401763 -0.273664 -0.469903 -0.436744 -0.260999 -0.248754 0.190954 0.217997 0.197314 0.197323 0.217999 0.191891 0.201316 0.201316 0.191890 0.188439 0.199432 0.228400 0.223347 0.223152 0.237314 0.235723 0.224567 0.227116 0.00000 2.53526010e-01 5.13250231e-02 -2.66456000e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6444 0.1305 0.0000 0.6575 -87.6595 -87.9331 -101.4490 -0.1912 -0.0005 -0.0018 4.6877 4.4141 -9.1018 -0.1912 -0.0005 -0.0018 -72.1584 -7.5564 -0.0144 -22.9523 -3.6506 -0.0010 1.7514 -1.0753 -0.0039 0.0033 -4040.0778 -1046.4505 -423.0816 -13.5132 0.0144 -20.2394 0.0062 0.0322 0.0420 -842.3497 -818.2393 -293.5732 -0.0014 0.0090 1.6810 0 -619.6572257 6.08E-9 1.747E-4 3.4851919,3.2817851,-6.766977,-0.1421803,-0.0003967,-0.0013282 C01 [X(C16H18)] 0.253526 0.051325 -0.0000027 @ -0.000433725 0.000158904 0.000001322 0.000182562 0.000159264 -0.000096779 0.000185574 0.000160181 0.000098797 -0.000073449 -0.000178041 -0.000159165 -0.000072799 -0.000177415 0.000157999 0.000156666 0.000093874 0.000000537 -0.000391932 0.000183897 -0.000001613 -0.000556393 -0.000484263 -0.000001224 0.000050183 -0.000014358 -0.000000140 0.000874561 0.000261032 0.000000056 0.000417769 0.000013455 -0.000000046 0.000056330 -0.000128189 -0.000000593 -0.000297350 0.000032159 0.000001367 -0.000244058 -0.000034141 0.000000408 0.000262642 0.000164935 -0.000000100 -0.000251290 -0.000229522 -0.000000051 0.000152127 -0.000294848 0.000000849 0.000115856 -0.000061192 0.000094489 0.000009933 0.000152622 -0.000051145 0.000010114 0.000151949 0.000050629 0.000115307 -0.000060922 -0.000095287 0.000057894 -0.000088608 0.000016180 -0.000068676 0.000122207 0.000119588 -0.000069646 0.000121882 -0.000119889 0.000058617 -0.000088436 -0.000015926 -0.000054813 0.000146893 0.000000063 -0.000120300 -0.000133746 -0.000000491 -0.000207972 -0.000057989 0.000000103 -0.000044741 0.000007207 0.000000309 0.000088755 0.000116430 0.000000373 0.000040639 0.000050990 -0.000000642 0.000034964 0.000034838 -0.000000250 -0.000098598 -0.000129350 0.000000289 0.000115247 0.000028300 -0.000000016 192.17119999999994 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076440 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18295.inp" -scrdir="/scratch/" chk=000076440-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 000076440 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 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 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000871 0.000173 0.007928 0.002448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.751055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.1891023432 196 456 196 57 57 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 0 192.17119999999994 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557752 0.000000 1.557754 2.553605 0.000000 2.567293 1.547400 2.985045 0.000000 2.567300 2.985049 1.547399 2.551710 0.000000 3.006652 2.557152 2.557155 1.547296 1.547299 0.000000 1.530748 2.559193 2.559148 3.930757 3.930731 4.433348 0.000000 2.618223 3.691486 3.691345 4.991379 4.991280 5.624237 1.450839 0.000000 2.525898 3.114739 3.114778 4.553861 4.553887 4.907575 1.404505 2.453961 0.000000 3.935073 4.880575 4.880437 6.293565 6.293462 6.918781 2.506829 1.456701 2.830173 0.000000 3.075379 4.164369 4.164193 5.175790 5.175657 5.881082 2.545052 1.438403 3.797289 2.473507 0.000000 3.861249 4.445794 4.445787 5.933709 5.933703 6.330042 2.478804 2.858765 1.426013 2.450704 4.295267 0.000000 4.404038 5.169323 5.169240 6.671735 6.671672 7.196798 2.874845 2.499472 2.443619 1.432252 3.789491 1.394327 0.000000 5.117228 6.087828 6.087652 7.432527 7.432388 8.123595 3.817440 2.499448 4.265040 1.434877 2.827643 3.762527 2.490121 0.000000 4.472483 5.510646 5.510447 6.498071 6.497913 7.242529 3.820073 2.476430 4.929328 2.844336 1.397109 5.125786 4.276574 2.441157 0.000000 5.339777 6.355813 6.355612 7.527981 7.527819 8.270347 4.328715 2.878437 5.125197 2.465403 2.454151 4.915905 3.770343 1.394895 1.429548 0.000000 1.107601 2.152056 2.152071 2.756716 2.756738 3.316656 2.170996 2.696175 3.438497 4.144898 2.587196 4.647647 4.923799 5.095999 3.928535 5.022167 0.000000 2.192187 1.107469 3.514064 2.196059 3.992068 3.520237 2.778809 3.596907 3.405459 4.698951 3.970738 4.541933 5.078854 5.786129 5.195702 6.000401 2.498528 0.000000 2.189567 1.109221 2.828523 2.181135 3.394478 2.835615 2.799512 4.113657 2.815163 5.088497 4.879777 4.098530 5.064381 6.410766 6.220417 6.892138 3.074611 1.777900 0.000000 2.189559 2.828517 1.109220 3.394481 2.181139 2.835627 2.799453 4.113510 2.815190 5.088341 4.879608 4.098505 5.064276 6.410576 6.220220 6.891930 3.074615 3.835126 2.651215 0.000000 2.192195 3.514068 1.107469 3.992063 2.196056 3.520237 2.778746 3.596668 3.405525 4.698713 3.970430 4.541928 5.078718 5.785821 5.195350 6.000045 2.498556 4.355478 3.835137 1.777896 0.000000 2.843310 2.181801 3.399815 1.110396 2.833101 2.180587 4.245533 5.047614 5.135946 6.434007 4.916884 6.483861 7.031973 7.420554 6.144432 7.308994 2.576179 2.509195 3.094458 4.078487 4.229856 0.000000 3.525891 2.187837 3.989957 1.107809 3.514556 2.193182 4.739814 5.812277 5.196740 7.035380 6.046913 6.517505 7.318755 8.183179 7.334123 8.320066 3.771384 2.531909 2.500894 4.220569 5.039784 1.779838 0.000000 3.525902 3.989959 2.187845 3.514554 1.107809 2.193182 4.739780 5.812136 5.196782 7.035226 6.046723 6.517499 7.318661 8.182968 7.333886 8.319820 3.771415 5.039787 4.220562 2.500906 2.531916 3.843817 4.359764 0.000000 2.843316 3.399822 2.181795 2.833100 1.110395 2.180588 4.245508 5.047513 5.135970 6.433902 4.916739 6.483855 7.031912 7.420410 6.144257 7.308820 2.576204 4.229866 4.078488 3.094456 2.509184 2.662324 3.843817 1.779839 0.000000 3.421468 2.836952 2.836960 2.180535 2.180537 1.110235 4.639013 5.976458 4.789438 7.140940 6.466674 6.163417 7.198084 8.443447 7.858200 8.759497 4.014007 3.846330 2.664301 2.664322 3.846337 3.093380 2.502933 2.502935 3.093381 0.000000 4.009820 3.518001 3.517997 2.192401 2.192395 1.107687 5.484441 6.606342 6.012789 7.944072 6.719855 7.436253 8.281743 9.100841 8.039632 9.151321 4.133174 4.363246 3.845638 3.845647 4.363238 2.501220 2.537362 2.537349 2.501213 1.781106 0.000000 2.701523 2.946782 2.946931 4.236790 4.236890 4.404508 2.162593 3.450811 1.096682 3.926604 4.698669 2.175284 3.424443 5.361478 5.917590 6.201664 3.773890 3.461900 2.316792 2.316975 3.462121 5.013145 4.776909 4.777064 5.013233 4.068819 5.504016 0.000000 2.728464 3.770478 3.770322 4.504560 4.504441 5.195353 2.792085 2.196043 4.181452 3.472347 1.094192 4.963110 4.686443 3.921510 2.148505 3.437124 1.905568 3.658401 4.657507 4.657365 3.658133 4.083120 5.417450 5.417283 4.082983 5.919122 5.927875 4.907448 0.000000 4.711801 5.126614 5.126650 6.576660 6.576685 6.881964 3.458919 3.954430 2.185911 3.447946 5.391129 1.095862 2.165048 4.652172 6.195968 5.891461 5.595108 5.269730 4.572405 4.572431 5.269794 7.245274 7.062593 7.062636 7.245298 6.550051 7.985991 2.491739 6.042936 0.000000 5.500624 6.227494 6.227401 7.743602 7.743528 8.272088 3.971507 3.488311 3.444690 2.185762 4.657593 2.170540 1.096673 2.708041 4.900105 4.099102 6.003217 6.086669 6.067848 6.067731 6.086512 8.111065 8.354569 8.354456 8.110992 8.231258 9.362175 4.335502 5.629586 2.508408 0.000000 6.076266 6.995783 6.995610 8.396904 8.396765 9.076766 4.686300 3.484955 4.886182 2.181988 3.924660 4.088129 2.698935 1.097058 3.441901 2.167224 6.141290 6.677733 7.211787 7.211595 6.677431 8.443818 9.108927 9.108712 8.443674 9.322732 10.082140 5.960833 5.018566 4.792038 2.451991 0.000000 5.108578 6.103342 6.103141 6.899722 6.899556 7.655150 4.704844 3.465262 5.908886 3.940316 2.162406 6.197780 5.372545 3.430681 1.095987 2.190060 4.371810 5.765832 6.927339 6.927144 5.765477 6.381423 7.734455 7.734205 6.381235 8.383276 8.343468 6.849729 2.467121 7.275358 5.977612 4.344635 0.000000 6.409190 7.409709 7.409497 8.546403 8.546228 9.309859 5.424397 3.974057 6.193835 3.460119 3.442128 5.888728 4.655220 2.166995 2.192615 1.095682 6.029228 7.007426 7.967660 7.967440 7.007051 8.265344 9.327149 9.326878 8.265155 9.830658 10.161962 7.277258 4.332317 6.813091 4.797384 2.505090 2.519056 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:6,4,5,16,15,12,2,3,14,13,11,9,1,10,8,7/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s7;s8;s8;s9;s10s12;s10;s11;s14s15;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0485049 0.3165720 0.2703251 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= 8778 NPrTT= 44346 LenC2= 8114 LenP2D= 27137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.96D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.376547370468 -619.471089271646 -0.094541901178 -619.651799347308 -0.180710075662 -619.654463085938 -0.002663738630 -619.656996333061 -0.002533247123 -619.657373298976 -0.000376965915 -619.657385956968 -0.000012657991 -619.657387343020 -0.000001386052 -619.657224840814 0.000162502206 -619.657225077678 -0.000000236864 -619.657225033255 0.000000044423 -619.657225345596 -0.000000312341 -619.657225359623 -0.000000014028 -619.657225359931 -0.000000000308 -619.657225360056 -0.000000000124 -619.657225360044 0.000000000011 -619.657225360 16 6.162257374169e+02 -3.493391342805e+03 1.229319277685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 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= 7.92D-15 1.00D-09 XBig12= 4.64D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 1.19D+02 2.27D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 4.43D-01 7.02D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 9.55D-05 1.14D-03. 56 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 2.46D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.44D-12 7.95D-08. 2 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 1.40D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.750 12.177 188.249 0.002 -0.009 101.152 387.952 37.631 416.731 0.005 -0.030 157.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2239.800S 2017-06-10T06:29:17.000+02:00 -9.91382 -9.91213 -9.90941 -9.90374 -9.90339 -9.90242 -9.90216 -9.90169 -9.90073 -9.89968 -9.89736 -9.88726 -9.88725 -9.88717 -9.88717 -9.88663 -0.79088 -0.75483 -0.73699 -0.70366 -0.66795 -0.66607 -0.66276 -0.63400 -0.56462 -0.55087 -0.54827 -0.54089 -0.51030 -0.48843 -0.45677 -0.45123 -0.43769 -0.41692 -0.39781 -0.38947 -0.38402 -0.37656 -0.37495 -0.36333 -0.35162 -0.35037 -0.33850 -0.32758 -0.32651 -0.32202 -0.30092 -0.29513 -0.29235 -0.28456 -0.28264 -0.26638 -0.26042 -0.25442 -0.24192 -0.21760 -0.18635 -0.06550 -0.03745 -0.00528 0.05162 0.08799 0.09375 0.09609 0.10423 0.11030 0.12118 0.12255 0.12448 0.12927 0.13368 0.13907 0.13990 0.15285 0.16244 0.16409 0.17387 0.18808 0.19406 0.19627 0.19804 0.20716 0.21095 0.21342 0.21418 0.22313 0.22421 0.23128 0.23425 0.24453 0.25392 0.27044 0.27146 0.27545 0.28601 0.29000 0.30119 0.31127 0.31247 0.31569 0.31775 0.33296 0.34535 0.34754 0.35092 0.36623 0.37054 0.37568 0.37874 0.38116 0.39064 0.39612 0.39863 0.40000 0.40243 0.41120 0.42938 0.43220 0.43720 0.44108 0.44473 0.45170 0.47444 0.47736 0.48726 0.48777 0.50981 0.51807 0.51861 0.54727 0.57764 0.58966 0.59407 0.60065 0.61340 0.62213 0.64326 0.64706 0.68179 0.70343 0.72093 0.72819 0.74592 0.78186 0.80536 0.83824 0.85175 0.89346 0.91376 0.94117 0.94686 0.95455 0.96245 0.97496 0.98286 1.00110 1.01127 1.01256 1.03104 1.06285 1.11183 1.11620 1.12337 1.13461 1.16170 1.17715 1.17859 1.19779 1.20196 1.21450 1.25138 1.26508 1.28150 1.31103 1.32663 1.40217 1.43993 1.46223 1.47641 1.53198 22.30947 22.48033 22.51323 22.57637 22.58199 22.60234 22.62578 22.64474 22.67447 22.67900 22.68687 22.69797 22.71634 22.74692 22.77290 22.80196 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 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 H H -0.187390 -0.445473 -0.445474 -0.400259 -0.400259 -0.382612 0.452033 0.125227 -0.427670 0.408212 -0.401763 -0.273665 -0.469903 -0.436742 -0.260997 -0.248756 0.190953 0.217997 0.197315 0.197323 0.218000 0.191892 0.201317 0.201317 0.191891 0.188439 0.199431 0.228398 0.223347 0.223152 0.237313 0.235722 0.224566 0.227116 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 C C C C C C C C C C C C C C C C 0.003564 -0.030161 -0.030150 -0.007050 -0.007051 0.005258 0.452033 0.125227 -0.199272 0.408212 -0.178415 -0.050513 -0.232590 -0.201020 -0.036431 -0.021639 0.00000 2.53661962e-01 -5.06479249e-02 2.60010389e-06 2.21749955e+02 1.21772140e+01 1.88248934e+02 2.37657659e-03 -9.35052186e-03 1.01152196e+02 -31.4481 -0.0011 -0.0007 0.0002 2.8966 9.6577 31.5765 64.1390 80.8948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7308 63.1906 80.8944 160.9339 181.0245 192.3122 224.5843 245.5746 296.9400 331.5569 396.0843 422.6516 433.4997 457.2355 474.6670 481.9410 517.5954 520.9403 570.4503 629.4861 657.7680 732.5103 742.9505 781.9749 784.8082 788.5131 791.5806 812.9694 836.0596 863.4378 872.2388 891.7256 894.3330 912.5702 925.1142 960.3195 981.2769 982.2977 991.1281 1017.5210 1033.5526 1045.6527 1050.8753 1071.7872 1088.2636 1108.4422 1136.8386 1152.7020 1173.6803 1181.3465 1185.2945 1227.3460 1235.7071 1244.1916 1257.4489 1263.6319 1270.6007 1302.4236 1305.8023 1324.3009 1333.1111 1341.2530 1342.6501 1350.2011 1382.6176 1403.2312 1412.3010 1441.4316 1455.1528 1460.5181 1461.7438 1463.4596 1470.9323 1477.9624 1519.2025 1587.6198 1597.9027 1631.0969 2961.7030 2961.9623 2963.4907 2968.8643 2970.4038 2992.7461 3021.7414 3024.1405 3030.5418 3033.4046 3044.3298 3116.2579 3117.7800 3127.2634 3129.4551 3147.8322 3151.1318 3162.2971 3.3849 3.4527 3.3104 3.6349 4.0631 3.0676 1.7713 4.2459 3.6088 1.9248 2.8655 3.0262 2.9975 3.5330 3.2507 2.1183 3.0345 6.0885 3.1992 5.0394 3.3665 3.5496 1.2840 3.8777 1.4515 3.6243 1.8469 1.5512 2.7113 1.8682 1.7336 2.6174 1.6349 1.5210 1.7113 1.3842 2.7855 1.3574 1.3537 2.9812 2.2092 1.8687 1.3952 1.2498 2.2677 2.5194 2.1944 1.4487 1.1052 1.4480 1.2529 1.4961 1.8906 1.5447 1.2900 1.6376 1.5240 1.2390 1.4033 1.3094 1.3657 1.5301 1.4728 1.4920 1.9431 2.9948 3.8985 2.4836 2.2508 1.0865 1.1148 1.0889 1.0874 1.1004 3.6904 7.4085 5.1794 6.3873 1.0622 1.0616 1.0638 1.0611 1.0639 1.0805 1.0972 1.0945 1.1012 1.1030 1.1025 1.0853 1.0857 1.0909 1.0884 1.0939 1.0992 1.0993 0.0013 0.0081 0.0128 0.0555 0.0784 0.0668 0.0526 0.1509 0.1875 0.1247 0.2649 0.3185 0.3319 0.4352 0.4315 0.2899 0.4790 0.9735 0.6134 1.1765 0.8582 1.1222 0.4176 1.3970 0.5267 1.3277 0.6818 0.6040 1.1166 0.8206 0.7771 1.2263 0.7705 0.7463 0.8629 0.7521 1.5803 0.7717 0.7835 1.8186 1.3904 1.2038 0.9078 0.8459 1.5823 1.8238 1.6709 1.1341 0.8970 1.1906 1.0371 1.3278 1.7009 1.4089 1.2018 1.5406 1.4496 1.2383 1.4098 1.3530 1.4300 1.6218 1.5643 1.6026 2.1885 3.4744 4.5814 3.0404 2.8081 1.3656 1.4034 1.3740 1.3862 1.4162 5.0183 11.0021 7.7917 10.0121 5.4897 5.4876 5.5043 5.5106 5.5305 5.7021 5.9026 5.8975 5.9586 5.9799 6.0204 6.2099 6.2178 6.2860 6.2805 6.3865 6.4305 6.4769 0.0896 0.0772 0.0169 0.0765 2.3097 0.1728 0.1842 0.0407 2.0684 0.4125 1.4340 5.7376 4.9884 2.5710 0.5716 0.7121 1.0111 0.3984 5.3920 4.0937 0.4310 0.7781 4.0997 0.2677 0.6410 0.0641 75.4694 56.4186 5.0967 4.3033 13.3455 0.1049 1.5567 2.5250 0.3303 2.0023 17.9137 1.3547 0.8506 0.8034 8.1872 1.2723 0.1358 0.0661 7.6944 0.0001 4.3119 0.4371 2.3008 0.7771 0.3553 0.1425 4.7508 0.4600 1.8519 3.1623 2.7121 0.1415 4.4715 0.0127 0.0659 1.7990 0.5873 0.2416 16.6067 1.7641 5.5516 5.8941 0.3646 1.5662 8.9474 10.3068 22.4360 1.1925 9.1158 6.6593 6.3619 0.2634 29.8482 44.2126 38.1765 20.2513 10.4161 18.7159 87.1630 79.6149 10.9126 6.5545 114.7581 3.4642 0.5245 24.3596 10.9982 39.6146 40.2596 26.8455 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 1 1 0.00 0.00 0.13 0.10 0.13 0.02 -0.10 -0.13 0.02 0.10 0.13 -0.02 -0.10 -0.13 -0.02 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 0.26 0.18 0.22 0.10 0.12 0.14 -0.10 -0.12 -0.14 -0.10 -0.18 -0.22 0.10 0.10 0.13 0.10 0.18 0.21 -0.09 -0.18 -0.21 -0.09 -0.10 -0.13 0.10 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 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