Gaussian 09 GINC-KIMIK2035 CBGUSER 000278475 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11700.inp" -scrdir="/scratch/" chk=000278475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 8 34 3 5 24 4 18 19 6 20 21 7 22 23 9 10 8 11 12 13 25 14 26 15 27 16 28 17 29 17 30 16 31 32 33 1.3791 0.9877 1.4957 1.4989 1.0271 1.5399 1.1117 1.1132 1.5035 1.1081 1.1116 1.5047 1.1158 1.116 1.4037 1.4034 1.4116 1.3985 1.4003 1.3971 1.0884 1.3975 1.0877 1.4007 1.0933 1.3984 1.0844 1.3987 1.0887 1.3984 1.0887 1.3967 1.0876 1.0896 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 5 2 2 2 4 4 18 3 3 3 6 6 20 2 2 2 7 7 22 4 4 9 5 5 8 1 1 7 6 6 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 17 11 11 16 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 5 24 24 4 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 8 11 11 7 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 15 32 32 14 33 33 111.832 111.3154 109.7582 109.2823 108.8689 113.4726 108.1396 109.9662 109.6273 106.6889 110.3897 110.451 109.3796 110.7668 110.7952 104.9281 109.7983 107.5809 113.2314 109.4698 110.2009 106.4237 120.1736 120.3 119.5253 120.9939 121.4113 117.5922 115.797 121.776 122.427 120.1247 119.9286 119.9467 120.1122 120.0426 119.8452 120.8876 118.9337 120.1773 118.4035 121.0067 120.5898 120.2345 119.8325 119.933 120.243 119.8222 119.9348 120.2722 119.6595 120.0682 120.417 119.5247 120.0583 119.7599 120.1123 120.1277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 5 5 5 24 24 24 3 3 3 24 24 24 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 2 2 22 22 23 23 4 4 10 10 4 4 9 9 5 5 11 11 5 5 8 8 1 1 7 7 6 6 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 16 7 12 4 18 19 4 18 19 7 22 23 7 22 23 6 20 21 6 20 21 6 20 21 9 10 9 10 9 10 8 11 8 11 8 11 13 25 13 25 14 26 14 26 1 12 1 12 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 32 15 32 14 33 14 33 13 33 13 33 12 32 12 32 179.6417 -0.3041 179.6927 56.8848 -61.2614 58.5747 -64.2332 177.6206 -168.2581 72.6855 -44.6222 -46.8622 -165.9185 76.7737 175.327 -61.8312 53.1691 -59.7821 63.0597 178.06 57.2153 -179.943 -64.9427 -87.8808 91.7437 149.4621 -30.9134 33.4402 -146.9353 127.4473 -53.1568 -114.6635 64.7325 2.0559 -178.5482 179.823 -0.1671 0.1956 -179.7945 -179.8303 0.1834 -0.2034 179.8103 -0.742 179.2034 179.8397 -0.2149 -179.3835 1.0434 0.0322 -179.5409 -179.8419 0.117 0.2159 -179.8252 -0.0718 179.9085 179.9184 -0.1014 0.0874 -179.9012 -179.9263 0.0851 0.1433 -179.9031 179.7111 -0.3353 -0.0326 179.9639 -179.9917 0.0047 -0.0456 179.9361 179.9742 -0.0442 0.0378 -179.9439 -179.9737 0.0447 -0.1433 179.8603 179.9032 -0.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 9316 NPrTT= 47379 LenC2= 7874 LenP2D= 25492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.95D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00238 0.00427 0.00438 0.00674 0.01127 0.01514 0.01546 0.01796 0.02003 0.02030 0.02056 0.02079 0.02090 0.02097 0.02101 0.02103 0.02104 0.02109 0.02113 0.02115 0.02117 0.02119 0.02122 0.02289 0.04141 0.04142 0.04909 0.05369 0.05516 0.06329 0.08802 0.09210 0.09911 0.11650 0.12550 0.12786 0.13724 0.15372 0.15902 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16018 0.16132 0.21416 0.21967 0.22002 0.22010 0.22057 0.22261 0.22583 0.23406 0.23760 0.24323 0.24777 0.25041 0.25285 0.27923 0.30055 0.31839 0.32019 0.32189 0.32301 0.32408 0.32439 0.32628 0.32804 0.34376 0.34449 0.34868 0.34964 0.34985 0.35005 0.35081 0.35104 0.35161 0.35470 0.40354 0.41627 0.41647 0.41737 0.43243 0.43985 0.45251 0.45440 0.45603 0.45769 0.45916 0.46047 0.47226 0.49997 0.50694 RFO step: Lambda=-4.86686726D-08. 1 2 3 0.00148983 0.00000128 0.00000000 0.00000057 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.67010 1.86939 2.79124 2.79683 1.94801 2.92907 2.11494 2.09338 2.87419 2.09560 2.08930 2.87782 2.09714 2.10698 2.68185 2.68135 2.68436 2.67269 2.67187 2.67041 2.07379 2.67099 2.07405 2.67332 2.06904 2.67008 2.07585 2.67282 2.07136 2.67254 2.07144 2.66954 2.06961 2.07028 2.07089 1.92888 1.99560 1.94480 1.93802 1.93121 1.97676 1.88820 1.90152 1.90480 1.85895 1.95531 1.89694 1.88110 1.92127 1.93666 1.86989 1.95651 1.87630 1.97967 1.90538 1.90007 1.84114 2.10485 2.11200 2.06573 2.09711 2.13057 2.05547 2.03563 2.12749 2.12005 2.11102 2.08183 2.09033 2.11087 2.08293 2.08937 2.12052 2.04992 2.11273 2.08845 2.09673 2.09800 2.09647 2.09247 2.09424 2.09654 2.09276 2.09389 2.09008 2.09515 2.09795 2.09177 2.08819 2.10322 2.08575 2.09874 2.09869 -3.11629 0.03149 -3.11857 1.02372 -1.03274 0.94926 -1.19163 3.03509 3.02032 0.92629 -1.10216 -1.04402 -3.13805 1.11669 3.10429 -1.05202 0.96893 -0.99478 1.13210 -3.13014 1.02848 -3.12783 -1.10688 -1.55500 1.54856 2.61530 -0.56433 0.54840 -2.63123 2.77730 -0.37421 -1.42890 1.70278 0.57269 -2.57882 3.10387 -0.04319 -0.00068 3.13546 -3.10381 0.04405 0.00058 -3.13475 0.00294 3.13837 -3.12916 0.00628 -3.13633 -0.00090 -0.00443 3.13100 3.13161 -0.00784 -0.00350 3.14024 -0.00023 3.13639 -3.13633 0.00028 0.00042 -3.13741 3.13572 -0.00210 -0.00017 3.14005 -3.13538 0.00484 -0.00130 -3.14153 3.13815 -0.00208 0.00123 3.13825 -3.13537 0.00164 -0.00133 -3.13834 3.13649 -0.00052 0.00310 -3.13986 -3.13712 0.00311 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00008 -0.00017 0.00023 0.00014 0.00012 0.00016 0.00008 0.00011 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00012 0.00008 2.67023 1.86940 2.79130 2.79684 1.94801 2.92910 2.11491 2.09336 2.87418 2.09559 2.08929 2.87790 2.09716 2.10692 2.68184 2.68137 2.68435 2.67273 2.67184 2.67041 2.07378 2.67099 2.07405 2.67333 2.06904 2.67010 2.07584 2.67281 2.07136 2.67254 2.07144 2.66950 2.06961 2.07027 2.07088 1.92882 1.99571 1.94481 1.93797 1.93121 1.97681 1.88813 1.90152 1.90476 1.85900 1.95528 1.89689 1.88113 1.92137 1.93667 1.86981 1.95661 1.87632 1.97960 1.90536 1.90005 1.84112 2.10486 2.11199 2.06573 2.09701 2.13072 2.05541 2.03561 2.12743 2.12013 2.11102 2.08182 2.09032 2.11087 2.08294 2.08936 2.12052 2.04977 2.11287 2.08842 2.09674 2.09802 2.09647 2.09246 2.09424 2.09654 2.09275 2.09389 2.09012 2.09514 2.09793 2.09176 2.08820 2.10322 2.08574 2.09874 2.09870 -3.11803 0.02947 -3.11860 1.02366 -1.03285 0.94920 -1.19173 3.03494 3.01969 0.92561 -1.10278 -1.04459 -3.13867 1.11612 3.10332 -1.05291 0.96794 -0.99568 1.13128 -3.13106 1.02762 -3.12861 -1.10776 -1.55578 1.54779 2.61453 -0.56509 0.54764 -2.63197 2.77837 -0.37337 -1.42775 1.70370 0.57380 -2.57794 3.10388 -0.04315 -0.00068 3.13548 -3.10382 0.04403 0.00058 -3.13475 0.00262 3.13833 -3.12925 0.00645 -3.13613 -0.00098 -0.00445 3.13069 3.13167 -0.00774 -0.00372 3.14005 -0.00022 3.13637 -3.13635 0.00024 0.00041 -3.13740 3.13573 -0.00209 -0.00025 3.13988 -3.13516 0.00497 -0.00118 -3.14138 3.13823 -0.00197 0.00122 3.13823 -3.13536 0.00165 -0.00132 -3.13833 3.13649 -0.00052 0.00313 -3.13987 -3.13700 0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.005643 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059840e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 8 34 3 5 24 4 18 19 6 20 21 7 22 23 9 10 8 11 12 13 25 14 26 15 27 16 28 17 29 17 30 16 31 32 33 1.413 0.9892 1.4771 1.48 1.0308 1.55 1.1192 1.1078 1.521 1.1089 1.1056 1.5229 1.1098 1.115 1.4192 1.4189 1.4205 1.4143 1.4139 1.4131 1.0974 1.4134 1.0975 1.4147 1.0949 1.4129 1.0985 1.4144 1.0961 1.4142 1.0962 1.4127 1.0952 1.0955 1.0959 -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 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 8 3 3 5 2 2 2 4 4 18 3 3 3 6 6 20 2 2 2 7 7 22 4 4 9 5 5 8 1 1 7 6 6 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 17 11 11 16 12 12 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 5 24 24 4 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 8 11 11 7 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 15 32 32 14 33 33 110.5167 114.3397 111.429 111.0401 110.6501 113.2599 108.1861 108.9489 109.1371 106.5099 112.0311 108.6868 107.779 110.0805 110.9622 107.1365 112.0998 107.5042 113.427 109.1703 108.8658 105.4896 120.599 121.0084 118.3578 120.1556 122.0724 117.7697 116.6328 121.8961 121.4701 120.9525 119.2799 119.7668 120.9439 119.3431 119.712 121.497 117.4516 121.0504 119.6595 120.1337 120.2067 120.1186 119.8895 119.9913 120.1227 119.9062 119.9708 119.7529 120.0435 120.2035 119.8498 119.6443 120.5058 119.5044 120.2491 120.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 34 34 5 5 5 24 24 24 3 3 3 24 24 24 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 2 2 22 22 23 23 4 4 10 10 4 4 9 9 5 5 11 11 5 5 8 8 1 1 7 7 6 6 25 25 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 7 12 4 18 19 4 18 19 7 22 23 7 22 23 6 20 21 6 20 21 6 20 21 9 10 9 10 9 10 8 11 8 11 8 11 13 25 13 25 14 26 14 26 1 12 1 12 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 32 15 32 14 33 14 33 13 33 13 33 12 32 12 -178.5502 1.8043 -178.6809 58.6549 -59.1715 54.3886 -68.2756 173.898 173.0515 53.0724 -63.149 -59.8177 -179.7968 63.9818 177.8626 -60.2762 55.5156 -56.9965 64.8646 -179.3436 58.9274 -179.2114 -63.4196 -89.0947 88.7259 149.8457 -32.3338 31.4209 -150.7586 159.1273 -21.4408 -81.8699 97.5619 32.8127 -147.7555 177.8386 -2.4744 -0.0387 179.6483 -177.835 2.524 0.0332 -179.6077 0.1685 179.8156 -179.2875 0.3597 -179.6987 -0.0516 -0.2539 179.3932 179.4281 -0.4492 -0.2004 179.9223 -0.013 179.7017 -179.6986 0.0161 0.0241 -179.7601 179.6637 -0.1205 -0.0098 179.9116 -179.6443 0.2771 -0.0745 -179.9966 179.8028 -0.1193 0.0707 179.8084 -179.6437 0.094 -0.0762 -179.8139 179.7079 -0.0298 0.1778 -179.9008 -179.7435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.940998 0.000000 4.775323 1.495732 0.000000 6.069694 2.469441 1.539864 0.000000 2.787092 1.498856 2.472578 3.819210 0.000000 7.138166 3.801890 2.498947 1.503452 4.969190 0.000000 2.364083 2.457349 3.784548 4.917011 1.504717 6.226746 0.000000 1.379064 3.610013 4.793568 5.972752 2.538598 7.227473 1.411631 0.000000 8.047913 4.582683 3.311195 2.520349 5.651752 1.403691 6.968013 8.081950 0.000000 7.510654 4.669768 3.348057 2.521694 5.741594 1.403398 6.981142 7.793620 2.425175 0.000000 3.637105 2.984824 4.450152 5.311537 2.532447 6.721972 1.398462 2.403564 7.356928 7.631212 0.000000 2.428306 4.779541 6.073926 7.139640 3.839015 8.468335 2.464475 1.400342 9.337320 9.041720 2.810851 0.000000 9.157898 5.897161 4.535799 3.804370 6.879973 2.427053 8.253259 9.311330 1.397068 2.796495 8.712316 10.604171 0.000000 8.691050 5.965244 4.563003 3.805487 6.954129 2.426993 8.264677 9.063171 2.796283 1.397468 8.944937 10.345837 2.419385 0.000000 4.149760 4.309343 5.794574 6.582135 3.821209 8.029790 2.434947 2.771805 8.704991 8.893826 1.400739 2.425727 10.071821 10.235442 0.000000 3.683144 5.048341 6.484982 7.390881 4.327357 8.811627 2.822755 2.404064 9.601419 9.527352 2.425987 1.398415 10.935187 10.870741 1.396720 0.000000 9.450719 6.489559 5.053597 4.309309 7.456147 2.805863 8.834791 9.756092 2.424057 2.424218 9.429315 11.065814 1.398694 1.398360 10.770725 11.517451 0.000000 4.485825 2.190389 1.111725 2.185459 2.756983 2.750501 4.081429 4.813186 3.730563 3.141957 5.007613 6.148365 4.744725 4.298766 6.294173 6.776757 4.983055 0.000000 5.199699 2.124445 1.113221 2.182212 2.710512 2.725268 4.140487 5.223885 3.064644 3.741440 4.759959 6.532262 4.228097 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0.80434 0.09613 0.20552 0.21261 1.17436 0.81403 0.75235 0.53481 0.91281 0.90825 0.80921 0.10999 0.16240 0.24721 1.17438 0.81401 0.75447 0.53349 0.91922 0.91520 0.78800 0.09109 0.16584 0.17853 1.17428 0.81412 0.74499 0.51583 0.89729 0.92162 0.83848 0.10072 0.17491 0.23656 1.17439 0.81412 0.75591 0.50794 0.91204 0.91022 0.79847 0.04661 0.08799 0.22439 1.17439 0.81412 0.75603 0.50588 0.91071 0.91561 0.79440 0.03609 0.13911 0.18465 1.17435 0.81416 0.75100 0.50826 0.90417 0.91510 0.81430 0.01295 0.13244 0.23221 1.17439 0.81414 0.75660 0.50746 0.92713 0.89672 0.79388 0.14193 -0.00817 0.20139 1.17438 0.81415 0.75465 0.51938 0.92509 0.89686 0.80128 0.15640 0.01118 0.19580 0.51517 0.27779 0.51386 0.26331 0.51363 0.28485 0.50874 0.26390 0.51097 0.27196 0.50943 0.24861 0.50881 0.24316 0.51992 0.23802 0.52058 0.24111 0.51445 0.21789 0.51891 0.25617 0.52000 0.25312 0.52011 0.25344 0.51953 0.25089 0.51900 0.25306 0.52001 0.24932 0.48403 0.15882 -1.5367 -1.8142 -0.0288 2.3777 -86.1877 -90.8806 -103.4045 7.6316 3.0343 0.9280 7.3032 2.6103 -9.9135 7.6316 3.0343 0.9280 -61.6939 -17.4660 -6.2492 -23.6770 -53.7954 12.0533 -3.5891 0.7065 1.7025 29.4771 -8444.5637 -637.3837 -382.1472 111.9520 262.2348 26.7950 25.9813 13.8604 53.8053 -1434.2300 -1717.9238 -176.2352 -11.8111 -13.0706 -16.7934 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 0 210.1665999999999 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.236605 0.000000 5.174786 1.477062 0.000000 6.592765 2.489776 1.549996 0.000000 2.819419 1.480020 2.484781 3.843034 0.000000 7.694780 3.843174 2.546452 1.520954 5.028943 0.000000 2.411166 2.491091 3.828400 4.973236 1.522877 6.310969 0.000000 1.412957 3.786681 5.016666 6.271660 2.551546 7.549589 1.420500 0.000000 8.434105 4.666224 3.388289 2.554373 5.751899 1.419173 7.018127 8.276316 0.000000 8.253805 4.697216 3.390217 2.559328 5.790806 1.418911 7.128572 8.262340 2.437266 0.000000 3.698904 2.875780 4.317935 5.113718 2.570373 6.563775 1.414327 2.426984 7.211529 7.511947 0.000000 2.471175 4.939770 6.275541 7.417415 3.861569 8.771314 2.472637 1.413892 9.485614 9.525503 2.817967 0.000000 9.567037 5.984249 4.620302 3.857579 6.986428 2.464528 8.320576 9.527135 1.413122 2.820171 8.589833 10.779562 0.000000 9.408336 6.008754 4.621940 3.861047 7.018836 2.464461 8.414452 9.515244 2.820006 1.413429 8.844460 10.815054 2.443537 0.000000 4.227967 4.276494 5.728373 6.460788 3.873912 7.932607 2.468247 2.815722 8.565353 8.878246 1.414663 2.445190 9.954658 10.226083 0.000000 3.750991 5.134677 6.572467 7.496613 4.377425 8.937560 2.854705 2.443900 9.611834 9.797835 2.445479 1.412944 10.970059 11.134091 1.412659 0.000000 10.015617 6.561339 5.132713 4.373203 7.548464 2.852781 8.950099 10.094157 2.450165 2.450351 9.327561 11.393632 1.414397 1.414246 10.715652 11.673262 0.000000 5.118212 2.177130 1.119179 2.186701 2.798033 2.766311 4.243481 5.228778 3.771008 3.144996 4.976762 6.563660 4.788195 4.311389 6.363709 7.046990 5.015835 0.000000 5.313111 2.104809 1.107770 2.180695 2.718430 2.780042 4.082786 5.223665 3.160317 3.788863 4.613477 6.498181 4.331301 4.810532 6.014782 6.831285 5.038971 1.784480 0.000000 6.740894 2.731394 2.175699 1.108943 4.127592 2.168236 5.114099 6.373297 3.415128 2.711870 5.188810 7.451986 4.599892 4.103724 6.461019 7.487907 4.878819 2.535045 3.089212 0.000000 6.884236 2.678029 2.161342 1.105609 4.070773 2.176890 4.985196 6.369710 2.714655 3.427116 4.854191 7.398737 4.108014 4.611323 6.132420 7.295653 4.887163 3.086205 2.506695 1.781752 0.000000 3.086146 2.100011 2.662448 4.097061 1.109757 5.090650 2.158852 3.001302 5.566333 5.957341 3.134693 4.292049 6.734280 7.061971 4.386407 4.852194 7.407412 3.038621 2.420519 4.637370 4.249741 0.000000 2.444655 2.178475 2.832916 4.259601 1.114964 5.299182 2.158789 2.681023 6.148874 5.812641 3.410052 4.068825 7.276788 6.994503 4.585915 4.846410 7.653871 2.689009 3.175692 4.424930 4.728947 1.770763 0.000000 4.488458 1.030843 2.087323 2.676769 2.085327 4.113562 2.724469 3.948683 5.134653 4.792737 2.929326 4.980080 6.447384 6.178087 4.212210 5.085384 6.895520 2.552958 2.978960 2.480668 2.928062 2.975194 2.523581 0.000000 8.292769 4.532301 3.459981 2.753112 5.581380 2.177551 6.726056 8.019321 1.097403 3.432452 6.794413 9.158153 2.177390 3.917395 8.098699 9.191531 3.442624 4.106572 3.034137 3.736947 2.504563 5.291353 6.152712 5.110278 0.000000 7.964587 4.590437 3.464830 2.762595 5.654051 2.178118 6.931259 7.995062 3.433052 1.097542 7.352640 9.233011 3.917693 2.177190 8.679409 9.536238 3.442508 3.027114 4.122519 2.509627 3.751434 6.003291 5.541672 4.481456 4.340658 0.000000 4.559615 2.485751 3.834570 4.366993 2.746276 5.831516 2.151010 3.409863 6.426749 6.866173 1.094888 3.912651 7.829342 8.195056 2.190403 3.445218 8.621506 4.662103 4.151568 4.469266 3.952136 3.258113 3.721335 2.546822 5.965555 6.782923 0.000000 2.723411 5.912269 7.191102 8.397767 4.733987 9.714092 3.464105 2.182936 10.440415 10.408046 3.916440 1.098495 11.702022 11.673367 3.442523 2.182865 12.275847 7.379306 7.391032 8.422811 8.435517 5.101377 4.767354 5.949675 10.139220 10.081201 5.011065 0.000000 10.241980 6.738744 5.426686 4.730854 7.681916 3.453945 8.979753 10.186424 2.177649 3.916266 9.206268 11.416296 1.096117 3.438383 10.544314 11.576623 2.179891 5.681611 4.974769 5.548173 4.808018 7.311156 8.042296 7.283398 2.504180 5.013784 8.427354 12.340890 0.000000 9.976750 6.777424 5.429090 4.736089 7.734128 3.454021 9.133946 10.166474 3.916150 2.178141 9.625645 11.475744 3.438312 1.096160 10.996728 11.851917 2.179571 4.955900 5.704291 4.806668 5.561153 7.841598 7.583458 6.855773 5.013535 2.503944 9.024808 12.292364 4.346451 0.000000 5.322965 4.904240 6.324036 6.846067 4.749088 8.330632 3.455425 3.910887 8.910936 9.332435 2.179925 3.439453 10.317906 10.685230 1.095190 2.179836 11.134562 7.058448 6.620421 6.810553 6.374962 5.239374 5.537420 4.776601 8.380558 9.162485 2.527735 4.350311 10.870925 11.484965 0.000000 4.640528 6.200289 7.648138 8.522610 5.472905 9.980627 3.950233 3.435417 10.644886 10.848510 3.442555 2.174371 12.013806 12.195340 2.183357 1.095542 12.735139 8.132576 7.907219 8.479805 8.275735 5.926127 5.918333 6.105642 10.194362 10.571086 4.359431 2.507493 12.605072 12.911472 2.519748 0.000000 10.975515 7.632311 6.189578 5.469040 8.573113 3.948645 9.996076 11.112655 3.444278 3.444463 10.402564 12.429021 2.182451 2.182282 11.794063 12.738536 1.095868 6.018622 6.042905 5.955207 5.963486 8.387026 8.639902 7.977872 4.348591 4.348299 9.703259 13.292651 2.514366 2.513846 12.217898 13.804534 0.000000 0.989238 5.210958 6.155475 7.571392 3.805620 8.666674 3.250501 1.988670 9.411189 9.185903 4.412163 2.521880 10.526171 10.324996 4.688675 3.924903 10.950646 6.054151 6.286872 7.687297 7.865979 4.036968 3.389747 5.408687 9.271736 8.861662 5.360068 2.348544 11.195748 10.857082 5.770000 4.641953 11.895076 0.000000 1.5037996 0.1360739 0.1303771 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= 196 196 196 196 196 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9316 NPrTT= 47379 LenC2= 7822 LenP2D= 25250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.505202464296 -710.605600087420 -0.100397623124 -710.778830861422 -0.173230774002 -710.784197141278 -0.005366279856 -710.794674964732 -0.010477823455 -710.795228015083 -0.000553050350 -710.795238135568 -0.000010120486 -710.795242034915 -0.000003899347 -710.795370611511 -0.000128576596 -710.795370643362 -0.000000031851 -710.795370831331 -0.000000187970 -710.795370893545 -0.000000062214 -710.795370903072 -0.000000009527 -710.795370903215 -0.000000000143 -710.795370903234 -0.000000000019 -710.795370903246 -0.000000000012 -710.795370903 16 7.076912437157e+02 -3.766791937340e+03 1.291886632213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04575912e-01 -7.13765292e-01 -1.13235936e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 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 0.006837739 -0.022034495 0.011411722 0.006037644 -0.005840886 0.013852711 -0.009278503 0.011832365 -0.004523577 -0.002657302 0.006277570 -0.003824474 0.005903794 0.003203205 0.003492850 -0.007100980 0.002048072 -0.008356019 -0.000066636 -0.002845345 0.003821600 0.001838729 0.005229556 -0.001296961 -0.001420680 0.003322518 0.001666778 -0.000737212 -0.002997826 -0.000795705 0.003999518 0.009134448 -0.002315030 -0.000209433 0.002171097 -0.001230534 0.005078399 0.007802484 0.005990766 0.004793564 -0.010016003 -0.001609765 -0.001215896 0.010423252 -0.004824227 -0.011865431 -0.000866128 -0.003859495 0.009380425 -0.001507843 0.002674666 -0.000305803 -0.003252387 0.000209794 -0.000908992 -0.001334112 -0.003221184 -0.000920773 -0.003227510 0.001663609 -0.001134914 -0.002677633 0.004420113 0.000956867 -0.002062306 -0.002992420 -0.000241537 0.002345755 -0.002936690 -0.001320428 -0.001825394 -0.004448921 -0.003002598 0.004912226 0.000239947 -0.003565732 -0.003727329 -0.003573020 0.001636679 0.000283718 0.000315658 -0.005123044 -0.007262774 0.001083888 0.002850808 0.003642327 0.002378066 0.002653459 -0.004440995 -0.001005733 -0.002101508 0.004227655 -0.002288684 -0.003986322 0.000329999 -0.001447875 0.005551910 -0.000808342 0.001458845 -0.000355811 -0.000458939 -0.000130698 0.022034495 0.005098222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.802497318427 -710.802607491296 -0.000110172869 -710.802607639461 -0.000000148165 -710.802610059065 -0.000002419603 -710.802610038067 0.000000020998 -710.802610322265 -0.000000284198 -710.802610349062 -0.000000026797 -710.802610363475 -0.000000014414 -710.802610363600 -0.000000000125 -710.802610363641 -0.000000000040 -710.802610363626 0.000000000014 -710.802610364 11 7.070710090382e+02 -3.740873724340e+03 1.279274342156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792430 -13.977444 -9.963816 -9.917676 -9.916998 -9.911147 -9.908731 -9.906962 -9.905346 -9.902818 -9.902626 -9.901649 -9.900464 -9.899994 -9.896818 -9.896302 -9.896114 -0.968585 -0.821622 -0.773675 -0.769273 -0.708868 -0.686743 -0.669294 -0.666608 -0.641317 -0.595172 -0.565038 -0.549647 -0.541435 -0.525595 -0.515288 -0.485709 -0.455466 -0.440502 -0.430198 -0.419477 -0.409468 -0.401083 -0.385033 -0.383383 -0.378591 -0.369757 -0.366482 -0.356436 -0.343420 -0.340444 -0.330630 -0.323928 -0.310334 -0.306962 -0.302805 -0.294569 -0.288392 -0.286442 -0.285649 -0.221804 -0.219012 -0.213969 -0.193586 -0.166361 -0.034038 -0.033731 -0.032331 -0.022602 0.031689 0.070914 0.089249 0.091533 0.096162 0.101913 0.111477 0.117880 0.130946 0.137462 0.139459 0.141085 0.144134 0.151302 0.162431 0.165759 0.169407 0.176231 0.178347 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PT2083.400S 2018-03-25T11:36:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 -0.441645 -0.284848 -0.380105 -0.573326 -0.490462 0.502681 0.287040 0.117325 -0.418965 -0.425414 -0.334219 -0.418793 -0.232084 -0.230992 -0.258946 -0.205463 -0.249181 0.207038 0.222835 0.201519 0.227364 0.217074 0.241960 0.248030 0.242054 0.238313 0.267656 0.224912 0.226874 0.226446 0.229579 0.227936 0.230667 0.357142 0.00000 -9.91115 -9.90873 -9.90696 -9.90535 -9.90282 -9.90263 -9.90165 -9.90046 -9.89999 -9.89682 -9.89630 -9.89611 -0.96858 -0.82162 -0.77367 -0.76927 -0.70887 -0.68674 -0.66929 -0.66661 -0.64132 -0.59517 -0.56504 -0.54965 -0.54144 -0.52559 -0.51529 -0.48571 -0.45547 -0.44050 -0.43020 -0.41948 -0.40947 -0.40108 -0.38503 -0.38338 -0.37859 -0.36976 -0.36648 -0.35644 -0.34342 -0.34044 -0.33063 -0.32393 -0.31033 -0.30696 -0.30281 -0.29457 -0.28839 -0.28644 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85945 0.94717 0.90070 1.14513 1.10073 1.20818 0.36969 0.34106 0.44315 1.15936 0.83100 0.83284 0.76585 0.90231 1.21778 0.92434 0.10420 0.45633 0.11099 1.17436 0.81424 0.73336 0.61932 0.79059 0.92408 0.90430 0.01953 0.22794 0.15718 1.17426 0.81415 0.72097 0.69882 0.86232 0.92656 0.88964 0.09927 0.22500 0.16179 1.17428 0.81422 0.72838 0.66543 0.83599 0.93397 0.88008 0.05479 0.22385 0.14370 1.17443 0.81399 0.75713 0.39396 0.88910 0.87806 0.80461 -0.11851 -0.14376 0.05787 1.17436 0.81394 0.75233 0.41518 0.89241 0.87074 0.83276 -0.12969 -0.03778 0.13332 1.17445 0.81389 0.77075 0.36260 0.95795 0.77735 0.79303 -0.00699 0.08344 0.13713 1.17440 0.81405 0.75209 0.55090 0.90549 0.89259 0.81173 0.10982 0.20290 0.19785 1.17440 0.81405 0.75182 0.55103 0.90307 0.88498 0.82182 0.08987 0.17453 0.24464 1.17439 0.81401 0.75206 0.56037 0.94123 0.85944 0.80929 0.11343 0.15387 0.20251 1.17433 0.81414 0.74473 0.52832 0.90055 0.88490 0.84877 0.09007 0.18282 0.22625 1.17442 0.81415 0.75564 0.51996 0.90068 0.88816 0.81327 0.03455 0.11073 0.21629 1.17442 0.81415 0.75561 0.51941 0.90303 0.89157 0.80757 0.05536 0.14381 0.16336 1.17439 0.81417 0.75082 0.52336 0.90680 0.87793 0.82835 -0.02363 0.17933 0.22073 1.17442 0.81417 0.75605 0.51802 0.93723 0.85557 0.80864 0.11884 0.06595 0.16140 1.17442 0.81418 0.75461 0.53335 0.91782 0.87447 0.81061 0.15283 0.03761 0.17375 0.51310 0.29004 0.51564 0.25944 0.51304 0.29039 0.51108 0.26116 0.51116 0.25981 0.51031 0.26022 0.50594 0.24468 0.51611 0.24971 0.51638 0.25361 0.51182 0.20661 0.51347 0.27200 0.51633 0.26023 0.51637 0.26060 0.51599 0.25891 0.51602 0.25882 0.51607 0.25724 0.48456 0.16035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 -0.447567 -0.304973 -0.364909 -0.572760 -0.454682 0.493121 0.282418 0.136411 -0.411819 -0.410211 -0.380586 -0.394889 -0.227856 -0.228300 -0.252251 -0.210295 -0.243646 0.196862 0.224925 0.196568 0.227765 0.229027 0.229472 0.249376 0.234175 0.230011 0.281570 0.214529 0.223446 0.223027 0.225100 0.225161 0.226690 0.355093 0.00000 -5.08983304e-01 -5.10535655e-01 8.73742986e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2937 -1.2977 0.0222 1.8325 -83.4073 -95.7033 -100.9561 5.1736 -0.6539 -0.1880 9.9483 -2.3477 -7.6005 5.1736 -0.6539 -0.1880 -86.7125 -8.4812 -9.7177 -9.9487 -53.6508 41.5030 -8.3086 -2.9008 -0.1664 44.2796 -8509.0714 -631.7132 -459.7577 8.5912 101.3517 -81.2299 64.9190 39.3021 80.2861 -1564.9082 -1728.2885 -163.2002 -43.1119 -1.3275 -22.2923 0 -710.8026104 4.766E-9 1.856E-5 7.3962824,-1.745473,-5.6508094,3.8464223,-0.4861839,-0.1397937 C01 [X(C15H17N1O1)] -0.5089833 -0.5105357 0.0087374 @ 0.000000126 -0.000069048 -0.000009009 0.000007471 -0.000030941 0.000026677 0.000009958 -0.000020489 0.000001512 0.000029187 -0.000001573 -0.000005756 0.000001341 -0.000027940 -0.000021198 0.000002965 0.000016071 0.000027274 0.000016611 -0.000008024 0.000004544 -0.000006432 0.000076807 -0.000015746 -0.000010482 0.000005280 -0.000008901 -0.000006885 -0.000015522 -0.000009151 -0.000058853 0.000058343 -0.000053205 -0.000015113 -0.000037033 0.000006901 0.000006477 -0.000012052 0.000003496 0.000002234 -0.000004816 -0.000000185 -0.000004216 -0.000023257 0.000017683 0.000007237 0.000016495 -0.000007264 0.000006006 0.000000742 0.000004836 -0.000000671 0.000011674 -0.000010410 0.000000143 0.000000285 -0.000008940 -0.000013215 0.000018133 -0.000002315 -0.000006335 -0.000000850 -0.000011215 0.000000910 0.000002551 0.000016361 0.000004190 0.000024253 -0.000006053 -0.000004840 0.000009282 0.000013631 0.000003687 -0.000009047 0.000004396 0.000001695 0.000003654 0.000001593 0.000023456 -0.000014151 0.000024031 0.000010061 0.000005441 -0.000008289 0.000001864 -0.000006045 0.000002373 -0.000000771 -0.000000325 -0.000002718 -0.000004706 0.000007508 0.000005553 0.000003217 0.000012235 -0.000000602 -0.000002685 -0.000002459 -0.000000876 -0.000003628 0.000014816 0.000020974 210.1665999999999 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000278475 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12455.inp" -scrdir="/scratch/" chk=000278475-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 000278475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000128 0.000036 0.077021 0.029704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120484e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.7257417932 204 476 204 61 61 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 0 210.1665999999999 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.236605 0.000000 5.174786 1.477062 0.000000 6.592765 2.489776 1.549995 0.000000 2.819419 1.480020 2.484781 3.843034 0.000000 7.694779 3.843173 2.546451 1.520954 5.028943 0.000000 2.411166 2.491091 3.828400 4.973236 1.522877 6.310968 0.000000 1.412957 3.786681 5.016667 6.271660 2.551547 7.549589 1.420501 0.000000 8.434105 4.666224 3.388289 2.554373 5.751899 1.419174 7.018127 8.276316 0.000000 8.253805 4.697216 3.390216 2.559329 5.790806 1.418911 7.128572 8.262340 2.437266 0.000000 3.698903 2.875781 4.317936 5.113719 2.570373 6.563775 1.414327 2.426984 7.211530 7.511947 0.000000 2.471176 4.939771 6.275541 7.417416 3.861570 8.771314 2.472637 1.413892 9.485615 9.525503 2.817966 0.000000 9.567037 5.984248 4.620302 3.857579 6.986427 2.464528 8.320576 9.527135 1.413121 2.820171 8.589833 10.779562 0.000000 9.408336 6.008754 4.621940 3.861047 7.018836 2.464462 8.414452 9.515244 2.820006 1.413429 8.844461 10.815054 2.443537 0.000000 4.227967 4.276494 5.728374 6.460789 3.873912 7.932607 2.468247 2.815723 8.565354 8.878246 1.414663 2.445190 9.954658 10.226084 0.000000 3.750991 5.134677 6.572467 7.496613 4.377425 8.937560 2.854705 2.443900 9.611835 9.797835 2.445478 1.412943 10.970059 11.134091 1.412659 0.000000 10.015618 6.561339 5.132713 4.373204 7.548465 2.852782 8.950099 10.094158 2.450165 2.450351 9.327562 11.393633 1.414397 1.414246 10.715653 11.673263 0.000000 5.118212 2.177129 1.119179 2.186702 2.798033 2.766311 4.243481 5.228778 3.771009 3.144996 4.976762 6.563660 4.788195 4.311389 6.363709 7.046990 5.015835 0.000000 5.313111 2.104809 1.107769 2.180695 2.718430 2.780042 4.082786 5.223665 3.160318 3.788863 4.613478 6.498181 4.331301 4.810532 6.014782 6.831285 5.038972 1.784480 0.000000 6.740894 2.731394 2.175699 1.108943 4.127592 2.168235 5.114099 6.373297 3.415127 2.711870 5.188811 7.451987 4.599891 4.103723 6.461020 7.487907 4.878819 2.535045 3.089212 0.000000 6.884236 2.678029 2.161341 1.105609 4.070773 2.176890 4.985196 6.369711 2.714656 3.427116 4.854191 7.398738 4.108013 4.611323 6.132421 7.295653 4.887163 3.086205 2.506696 1.781752 0.000000 3.086146 2.100011 2.662448 4.097061 1.109757 5.090650 2.158852 3.001302 5.566333 5.957341 3.134693 4.292050 6.734279 7.061971 4.386408 4.852195 7.407412 3.038620 2.420519 4.637370 4.249741 0.000000 2.444655 2.178475 2.832916 4.259601 1.114964 5.299181 2.158790 2.681023 6.148874 5.812640 3.410053 4.068826 7.276788 6.994503 4.585916 4.846410 7.653871 2.689008 3.175692 4.424931 4.728947 1.770762 0.000000 4.488458 1.030843 2.087323 2.676769 2.085327 4.113561 2.724470 3.948684 5.134653 4.792736 2.929327 4.980080 6.447383 6.178086 4.212211 5.085384 6.895520 2.552958 2.978959 2.480668 2.928062 2.975194 2.523581 0.000000 8.292769 4.532300 3.459981 2.753112 5.581380 2.177551 6.726056 8.019322 1.097404 3.432453 6.794414 9.158153 2.177391 3.917396 8.098700 9.191531 3.442625 4.106573 3.034137 3.736946 2.504563 5.291353 6.152712 5.110277 0.000000 7.964588 4.590437 3.464831 2.762595 5.654051 2.178118 6.931260 7.995063 3.433052 1.097542 7.352641 9.233011 3.917693 2.177189 8.679409 9.536238 3.442508 3.027114 4.122519 2.509628 3.751434 6.003291 5.541672 4.481456 4.340659 0.000000 4.559615 2.485751 3.834570 4.366992 2.746275 5.831515 2.151010 3.409863 6.426749 6.866173 1.094888 3.912651 7.829342 8.195056 2.190403 3.445218 8.621506 4.662103 4.151568 4.469266 3.952137 3.258113 3.721335 2.546822 5.965554 6.782924 0.000000 2.723411 5.912270 7.191103 8.397767 4.733987 9.714092 3.464106 2.182936 10.440415 10.408046 3.916440 1.098495 11.702022 11.673367 3.442523 2.182865 12.275848 7.379306 7.391033 8.422811 8.435518 5.101377 4.767355 5.949675 10.139220 10.081202 5.011066 0.000000 10.241980 6.738743 5.426685 4.730854 7.681916 3.453945 8.979753 10.186425 2.177649 3.916267 9.206269 11.416297 1.096117 3.438384 10.544314 11.576624 2.179891 5.681612 4.974769 5.548172 4.808019 7.311156 8.042296 7.283397 2.504180 5.013785 8.427354 12.340890 0.000000 9.976750 6.777424 5.429090 4.736089 7.734128 3.454021 9.133946 10.166474 3.916149 2.178141 9.625645 11.475744 3.438312 1.096160 10.996729 11.851917 2.179571 4.955900 5.704291 4.806668 5.561153 7.841598 7.583458 6.855773 5.013536 2.503943 9.024808 12.292365 4.346452 0.000000 5.322966 4.904241 6.324037 6.846068 4.749088 8.330632 3.455425 3.910887 8.910936 9.332435 2.179925 3.439453 10.317906 10.685231 1.095190 2.179836 11.134563 7.058448 6.620421 6.810554 6.374963 5.239375 5.537421 4.776602 8.380558 9.162486 2.527735 4.350311 10.870925 11.484966 0.000000 4.640528 6.200290 7.648139 8.522611 5.472905 9.980628 3.950233 3.435417 10.644887 10.848510 3.442555 2.174371 12.013807 12.195341 2.183357 1.095543 12.735140 8.132576 7.907219 8.479806 8.275736 5.926128 5.918334 6.105643 10.194363 10.571087 4.359432 2.507494 12.605073 12.911473 2.519748 0.000000 10.975515 7.632311 6.189578 5.469040 8.573113 3.948646 9.996076 11.112656 3.444277 3.444463 10.402564 12.429021 2.182450 2.182282 11.794063 12.738536 1.095867 6.018622 6.042905 5.955207 5.963486 8.387026 8.639902 7.977872 4.348591 4.348298 9.703259 13.292651 2.514366 2.513847 12.217898 13.804535 0.000000 0.989238 5.210958 6.155476 7.571392 3.805620 8.666673 3.250501 1.988670 9.411190 9.185903 4.412163 2.521880 10.526171 10.324996 4.688674 3.924903 10.950646 6.054151 6.286873 7.687298 7.865980 4.036968 3.389747 5.408687 9.271736 8.861662 5.360068 2.348544 11.195748 10.857082 5.770000 4.641954 11.895076 0.000000 C15H17NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,13,14,15,16,9,10,11,12,4,3,5,6,7,8,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:34ONCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s1s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s5;s5;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5037997 0.1360739 0.1303771 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= 9316 NPrTT= 47379 LenC2= 7822 LenP2D= 25250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.527838199519 -710.620200373186 -0.092362173667 -710.783775411242 -0.163575038056 -710.792883508518 -0.009108097275 -710.801851093554 -0.008967585037 -710.802528218023 -0.000677124468 -710.802538901727 -0.000010683704 -710.802545203453 -0.000006301727 -710.802571252744 -0.000026049291 -710.802571211723 0.000000041021 -710.802571488496 -0.000000276773 -710.802571550704 -0.000000062209 -710.802571560159 -0.000000009455 -710.802571560266 -0.000000000107 -710.802571560322 -0.000000000056 -710.802571560295 0.000000000027 -710.802571560 16 7.070712653256e+02 -3.740874140380e+03 1.279274561701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942066. 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= 20910 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= 8.72D-15 1.00D-09 XBig12= 3.60D+02 9.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 9.43D+01 1.57D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.99D-01 5.60D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 6.38D-05 6.79D-04. 63 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.15D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.26D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 6.25D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.911 -15.888 151.230 -11.523 -7.117 116.314 370.820 -37.907 303.945 -28.040 -21.428 218.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1859S 2018-03-25T11:44:46.000+02:00 -18.79243 -13.97745 -9.96381 -9.91768 -9.91700 -9.91114 -9.90873 -9.90696 -9.90534 -9.90281 -9.90262 -9.90164 -9.90045 -9.89998 -9.89681 -9.89630 -9.89611 -0.96859 -0.82162 -0.77366 -0.76927 -0.70887 -0.68674 -0.66929 -0.66661 -0.64132 -0.59517 -0.56504 -0.54965 -0.54143 -0.52559 -0.51528 -0.48571 -0.45545 -0.44050 -0.43020 -0.41947 -0.40947 -0.40108 -0.38503 -0.38338 -0.37859 -0.36976 -0.36648 -0.35644 -0.34342 -0.34044 -0.33063 -0.32393 -0.31033 -0.30696 -0.30280 -0.29457 -0.28839 -0.28644 -0.28565 -0.22180 -0.21901 -0.21397 -0.19358 -0.16637 -0.03403 -0.03373 -0.03233 -0.02260 0.03169 0.07092 0.08926 0.09154 0.09617 0.10191 0.11148 0.11788 0.13096 0.13747 0.13947 0.14109 0.14413 0.15130 0.16243 0.16576 0.16941 0.17623 0.17835 0.18103 0.18358 0.19440 0.19765 0.21305 0.22792 0.23379 0.23755 0.24268 0.24726 0.26538 0.26939 0.27076 0.27615 0.28489 0.28921 0.29363 0.30867 0.31412 0.32574 0.32990 0.34177 0.34305 0.34936 0.35987 0.36431 0.36774 0.37012 0.37260 0.37382 0.38191 0.39100 0.39972 0.40224 0.40759 0.41095 0.41687 0.41777 0.42686 0.43393 0.44012 0.44712 0.45521 0.46459 0.47236 0.48672 0.49236 0.50336 0.51009 0.54100 0.54883 0.56169 0.58022 0.61444 0.61502 0.62443 0.63490 0.64339 0.64858 0.66750 0.69547 0.71494 0.72468 0.73729 0.74205 0.74810 0.76044 0.79490 0.83629 0.86373 0.88726 0.90940 0.91709 0.92083 0.92155 0.94138 0.96147 0.96842 0.99140 0.99601 1.00708 1.02851 1.03372 1.05305 1.06081 1.09052 1.11116 1.11707 1.14575 1.15746 1.16835 1.19735 1.21358 1.22461 1.24732 1.28243 1.32132 1.33027 1.38161 1.46091 1.48867 1.57270 1.71816 22.30052 22.34194 22.52708 22.53647 22.55734 22.57585 22.58659 22.62729 22.65208 22.67087 22.67536 22.68033 22.69146 22.78046 22.78376 31.52111 41.51852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 -0.447561 -0.305008 -0.364903 -0.572764 -0.454697 0.493120 0.282321 0.136358 -0.411772 -0.410211 -0.380482 -0.394786 -0.227810 -0.228351 -0.252215 -0.210330 -0.243644 0.196856 0.224922 0.196541 0.227779 0.229040 0.229461 0.249390 0.234192 0.229979 0.281571 0.214495 0.223427 0.223034 0.225088 0.225176 0.226678 0.355105 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 O N C C C C C C C C C C C C C C C -0.092456 -0.055618 0.056875 -0.148444 0.003804 0.493120 0.282321 0.136358 -0.177580 -0.180233 -0.098911 -0.180291 -0.004383 -0.005317 -0.027127 0.014846 -0.016965 0.00000 5.27647977e-01 4.30182687e-01 -2.37557733e-01 2.36911448e+02 -1.58878600e+01 1.51229864e+02 -1.15225570e+01 -7.11697064e+00 1.16313735e+02 -10.2940 -5.7404 -0.0005 -0.0005 -0.0004 4.0115 12.7350 18.2645 36.4227 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 12.3340 16.9068 36.3658 41.4108 85.1567 112.7544 132.1095 172.8386 187.8572 221.2379 262.8271 335.1963 339.5807 363.4925 370.2993 403.3737 438.8982 484.6758 500.3415 527.4416 541.1269 583.5464 603.6915 617.3709 693.8300 705.3479 715.6777 756.3003 757.6041 774.9534 800.2796 814.0857 827.5498 844.5971 853.4536 916.9695 934.1956 965.2182 975.0034 989.3300 990.4218 992.8411 1004.6895 1025.2204 1032.9317 1036.1841 1068.6525 1074.0778 1100.4746 1140.2341 1148.2150 1164.6944 1167.4991 1171.3784 1185.8801 1202.4526 1215.0707 1234.7382 1241.9974 1271.8802 1277.4315 1297.7221 1325.9866 1339.5856 1377.7663 1382.2009 1401.0939 1437.5166 1438.9323 1450.6713 1472.6004 1479.4952 1483.9253 1492.5323 1496.2663 1592.8072 1602.3583 1614.4349 1616.8517 2864.4669 2905.3599 2977.9898 2979.2900 3005.6987 3051.2731 3108.5786 3113.4443 3115.4244 3130.7972 3133.3599 3142.2661 3148.9976 3161.1678 3165.1614 3418.5569 3581.0614 3.9679 4.4529 3.7556 3.9212 4.3276 2.5163 2.3105 4.0319 5.1380 4.5414 3.3720 3.7114 2.5696 1.1506 4.2894 2.8185 2.9747 4.1040 3.7651 5.0694 3.6567 5.3995 4.9092 6.3561 1.5284 1.7472 1.9912 1.7594 1.7594 3.7105 1.1700 3.5877 4.9363 1.3333 1.2462 1.4492 1.3803 1.6010 1.3877 1.9141 3.3427 1.3194 1.9047 2.2967 2.6380 2.1007 2.2911 2.2330 1.5748 3.8986 1.2576 1.1416 1.0723 1.0517 1.1118 2.0355 2.2685 1.3557 2.6073 1.3719 1.2049 1.4582 1.2561 1.3878 1.7781 7.8383 3.5433 2.3134 2.1435 1.2260 1.1257 1.1769 2.1444 2.0519 1.1725 6.0573 6.5316 6.1892 6.7346 1.0708 1.0684 1.0642 1.0892 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