Gaussian 09 GINC-KIMIK2034 CBGUSER 000268283 EM64L-G09RevD.01 1-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 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31835.inp" -scrdir="/scratch/" chk=000268283.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 000268283 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 17 18 18 18 19 19 19 16 18 10 16 17 6 8 10 7 11 9 13 16 20 21 12 17 12 14 22 23 15 24 15 25 26 27 19 28 29 30 31 32 1.3584 1.4767 1.2169 1.2102 1.2078 1.4156 1.4802 1.4393 1.4237 1.4202 1.4469 1.4187 1.5252 1.1294 1.116 1.3529 1.5108 1.463 1.3822 1.0934 1.0928 1.3812 1.0957 1.4116 1.092 1.0888 1.104 1.5116 1.1032 1.1034 1.0966 1.0997 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 8 5 5 7 6 6 9 5 5 5 16 16 20 7 7 12 2 2 5 6 6 14 9 9 10 7 7 15 11 11 15 13 13 14 1 1 3 4 4 9 1 1 1 19 19 28 18 18 18 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 10 10 7 11 11 9 13 13 16 20 21 20 21 21 12 17 17 5 12 12 14 22 22 10 23 23 15 24 24 15 25 25 14 26 26 3 8 8 9 27 27 19 28 29 28 29 29 30 31 32 31 32 32 117.1404 120.8437 122.6511 116.505 119.0242 121.3102 119.6655 119.1883 118.5733 122.236 111.931 108.729 110.8176 109.105 109.1209 106.9993 121.0336 121.2779 117.6863 118.587 125.7115 115.6771 120.0531 120.7882 119.1427 122.4174 123.573 114.0096 121.1326 119.0011 119.859 120.7213 119.8988 119.3787 119.8489 120.5484 119.6007 123.2539 110.1579 126.5572 123.3637 122.1349 114.5 103.4015 107.3602 107.6538 113.8599 113.8525 110.1098 111.3234 111.4825 111.4714 108.0138 108.0206 106.3046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 8 8 10 10 6 6 6 10 10 10 6 6 8 8 5 5 11 11 5 5 7 7 6 6 13 13 6 6 9 9 5 5 20 20 21 21 7 7 17 17 7 7 12 12 2 2 5 5 6 6 22 22 7 7 24 24 11 11 25 25 1 1 1 28 28 28 29 29 29 1 1 1 1 1 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 18 18 18 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 3 8 19 28 29 7 11 7 11 16 20 21 16 20 21 2 12 2 12 9 13 9 13 14 22 14 22 12 17 12 17 15 24 15 24 1 3 1 3 1 3 10 23 10 23 4 27 4 27 9 23 9 23 15 25 15 25 14 26 14 26 13 26 13 26 30 31 32 30 31 32 30 31 32 1.9313 -179.9756 177.6624 -61.6635 56.8603 -179.4908 0.6268 0.6801 -179.2023 69.2451 -170.153 -52.8188 -110.9156 9.6863 127.0205 177.2039 -1.1017 -2.6322 179.0622 -0.0102 179.4321 179.8742 -0.6835 -179.9846 -1.4515 0.1338 178.6668 -0.1669 -179.6281 -179.5879 0.9509 0.8856 -178.1309 -179.69 1.2935 79.9575 -102.0277 -40.4256 137.5891 -157.0126 21.0022 -0.313 179.6614 179.1669 -0.8587 -37.9488 142.4781 142.5726 -37.0005 -177.2501 2.7732 0.9175 -179.0592 0.2431 179.8441 -178.3141 1.2869 -0.5234 179.9966 178.4847 -0.9953 -0.0523 179.4327 -179.6553 -0.1704 179.1341 -60.1765 58.4437 62.9807 -176.3299 -57.7097 -64.3648 56.3246 174.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8845 LenP2D= 29003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.33D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00197 0.00575 0.00615 0.00840 0.01082 0.01253 0.01531 0.01614 0.01689 0.01859 0.01933 0.02008 0.02053 0.02059 0.02117 0.02155 0.02197 0.02209 0.02263 0.04056 0.04275 0.05040 0.05355 0.05549 0.05699 0.05847 0.06242 0.07071 0.10189 0.11171 0.13468 0.13727 0.15524 0.15919 0.15991 0.15999 0.16001 0.16011 0.16027 0.16074 0.16089 0.21847 0.22021 0.22085 0.22462 0.22745 0.23649 0.24087 0.24617 0.24795 0.24912 0.24996 0.25478 0.26916 0.27674 0.29752 0.30694 0.31434 0.31572 0.31935 0.32456 0.33262 0.33295 0.33338 0.33709 0.33746 0.34082 0.34281 0.34361 0.34505 0.34584 0.34716 0.34953 0.35293 0.36094 0.38775 0.39233 0.39968 0.41944 0.43069 0.43345 0.46985 0.47750 0.49862 0.53108 0.53990 0.78145 0.98077 1.00395 RFO step: Lambda=-1.05850349D-08. 1 2 3 0.00275366 0.00000602 0.00000000 0.00000437 0.00000001 0.00000001 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 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 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 2.61332 2.83625 2.40541 2.36703 2.37729 2.66706 2.78148 2.69852 2.72297 2.69007 2.75785 2.69502 2.89365 2.09341 2.08254 2.61760 2.82595 2.75614 2.65452 2.06535 2.06990 2.65151 2.06421 2.68036 2.06991 2.06809 2.11484 2.87964 2.08766 2.08788 2.08857 2.08474 2.08448 2.03033 2.10512 2.15629 2.02159 2.09287 2.10450 2.08581 2.05866 2.07572 2.14881 2.00532 1.84353 1.94666 1.88164 1.88610 1.89689 2.09632 2.17947 2.00739 2.11528 2.15868 2.00918 2.09772 2.11005 2.07541 2.15302 2.11890 2.01126 2.11033 2.06384 2.10901 2.10650 2.08035 2.09634 2.09028 2.09522 2.09768 2.17277 1.95050 2.15911 2.21747 2.09540 1.97032 1.86111 1.88315 1.88516 1.96929 1.96985 1.89152 1.91382 1.93722 1.93555 1.89140 1.89162 1.89307 -0.00226 3.09734 -3.14046 -1.02041 1.02091 -3.12453 0.02114 -0.00460 3.14107 1.20548 -3.00630 -0.94850 -1.91605 0.15535 2.21315 3.13263 0.00034 -0.02967 3.12122 0.00737 -3.13558 -3.13826 0.00198 3.13478 -0.00738 -0.00275 3.13827 -0.00618 3.13714 3.13683 -0.00304 -0.00011 3.14095 3.14006 -0.00207 0.59268 -2.59052 -1.45725 1.64274 2.77860 -0.40459 0.00206 -3.13956 -3.14109 0.00048 -0.00253 3.13882 3.14070 -0.00113 -3.13109 0.01052 0.00094 -3.14063 0.00164 -3.13999 -3.13940 0.00216 -0.00102 3.14051 3.14112 -0.00053 0.00026 -3.14127 -3.14129 0.00036 3.13418 -1.05981 1.04578 1.06982 -3.12418 -1.01859 -1.08186 1.00733 3.11292 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00001 -0.00003 0.00006 -0.00009 0.00009 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00027 -0.00016 0.00252 0.00264 0.00263 -0.00020 -0.00008 -0.00016 -0.00003 -0.00009 -0.00008 0.00003 -0.00013 -0.00011 -0.00001 -0.00023 -0.00011 -0.00019 -0.00007 0.00026 0.00017 0.00013 0.00005 -0.00011 -0.00011 0.00002 0.00002 -0.00009 -0.00005 0.00000 0.00004 -0.00005 -0.00002 -0.00014 -0.00010 0.00023 0.00033 0.00030 0.00041 0.00008 0.00019 -0.00020 -0.00013 -0.00023 -0.00016 0.00030 0.00055 0.00034 0.00058 0.00042 0.00035 0.00029 0.00022 -0.00008 -0.00004 -0.00008 -0.00004 -0.00002 0.00004 -0.00005 0.00001 0.00008 0.00002 0.00004 -0.00002 0.00035 0.00033 0.00032 0.00025 0.00023 0.00022 0.00020 0.00018 0.00017 0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00004 0.00007 0.00025 0.00022 0.00024 0.00008 0.00006 0.00008 0.00012 0.00010 0.00012 -0.00005 0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00009 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00015 -0.00016 0.00015 -0.00013 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00000 -0.00037 -0.00033 0.00462 0.00487 0.00487 -0.00019 -0.00031 -0.00008 -0.00020 -0.00010 -0.00008 0.00002 -0.00020 -0.00018 -0.00008 -0.00013 -0.00001 -0.00002 0.00010 0.00004 -0.00003 0.00016 0.00009 0.00005 0.00005 -0.00007 -0.00007 0.00009 0.00006 0.00016 0.00013 -0.00004 -0.00003 -0.00012 -0.00011 0.00059 0.00064 0.00057 0.00061 0.00047 0.00051 -0.00019 -0.00013 -0.00016 -0.00010 -0.00003 0.00011 -0.00006 0.00008 0.00027 0.00021 0.00015 0.00009 0.00001 -0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00008 0.00005 0.00060 0.00055 0.00056 0.00034 0.00029 0.00030 0.00032 0.00028 0.00028 2.61327 2.83630 2.40540 2.36706 2.37732 2.66703 2.78154 2.69850 2.72296 2.69007 2.75784 2.69503 2.89371 2.09339 2.08253 2.61761 2.82595 2.75616 2.65453 2.06535 2.06990 2.65152 2.06421 2.68037 2.06991 2.06809 2.11486 2.87964 2.08764 2.08790 2.08857 2.08475 2.08448 2.03030 2.10512 2.15632 2.02156 2.09288 2.10449 2.08581 2.05865 2.07573 2.14880 2.00528 1.84356 1.94662 1.88166 1.88607 1.89698 2.09632 2.17950 2.00737 2.11529 2.15870 2.00916 2.09771 2.11006 2.07541 2.15303 2.11889 2.01126 2.11032 2.06385 2.10902 2.10650 2.08034 2.09634 2.09029 2.09523 2.09767 2.17280 1.95051 2.15907 2.21747 2.09541 1.97031 1.86110 1.88331 1.88501 1.96944 1.96972 1.89152 1.91379 1.93721 1.93555 1.89138 1.89166 1.89308 -0.00263 3.09702 -3.13584 -1.01554 1.02578 -3.12472 0.02083 -0.00468 3.14087 1.20539 -3.00638 -0.94848 -1.91625 0.15517 2.21307 3.13250 0.00033 -0.02970 3.12132 0.00741 -3.13561 -3.13810 0.00207 3.13483 -0.00733 -0.00282 3.13820 -0.00609 3.13719 3.13699 -0.00291 -0.00015 3.14092 3.13994 -0.00218 0.59327 -2.58988 -1.45668 1.64336 2.77907 -0.40408 0.00187 -3.13968 -3.14125 0.00038 -0.00256 3.13893 3.14065 -0.00105 -3.13083 0.01073 0.00108 -3.14054 0.00165 -3.14003 -3.13939 0.00212 -0.00104 3.14052 3.14109 -0.00053 0.00030 -3.14127 -3.14121 0.00041 3.13478 -1.05926 1.04634 1.07015 -3.12389 -1.01829 -1.08153 1.00761 3.11321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.015522 0.002754 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.073816e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 17 18 18 18 19 19 19 16 18 10 16 17 6 8 10 7 11 9 13 16 20 21 12 17 12 14 22 23 15 24 15 25 26 27 19 28 29 30 31 32 1.3829 1.5009 1.2729 1.2526 1.258 1.4113 1.4719 1.428 1.4409 1.4235 1.4594 1.4261 1.5313 1.1078 1.102 1.3852 1.4954 1.4585 1.4047 1.0929 1.0953 1.4031 1.0923 1.4184 1.0953 1.0944 1.1191 1.5238 1.1047 1.1049 1.1052 1.1032 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 8 5 5 7 6 6 9 5 5 5 16 16 20 7 7 12 2 2 5 6 6 14 9 9 10 7 7 15 11 11 15 13 13 14 1 1 3 4 4 9 1 1 1 19 19 28 18 18 18 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 10 10 7 11 11 9 13 13 16 20 21 20 21 21 12 17 17 5 12 12 14 22 22 10 23 23 15 24 24 15 25 25 14 26 26 3 8 8 9 27 27 19 28 29 28 29 29 30 31 32 31 32 32 116.3291 120.6145 123.5465 115.8283 119.9126 120.5788 119.5081 117.9523 118.9299 123.1177 114.8966 105.6263 111.5357 107.8102 108.0657 108.6837 120.1105 124.8746 115.0148 121.1965 123.6834 115.1177 120.1908 120.8972 118.912 123.359 121.4042 115.2368 120.9132 118.2496 120.8372 120.6934 119.1951 120.1115 119.7644 120.0474 120.1882 124.4904 111.7552 123.708 127.0519 120.0573 112.8908 106.6337 107.8968 108.0119 112.8322 112.8643 108.376 109.6536 110.9943 110.8986 108.3694 108.3817 108.4652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 8 8 10 10 6 6 6 10 10 10 6 6 8 8 5 5 11 11 5 5 7 7 6 6 13 13 6 6 9 9 5 5 20 20 21 21 7 7 17 17 7 7 12 12 2 2 5 5 6 6 22 22 7 7 24 24 11 11 25 25 1 1 1 28 28 28 29 29 1 1 1 1 1 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 16 16 18 18 18 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 3 8 19 28 29 7 11 7 11 16 20 21 16 20 21 2 12 2 12 9 13 9 13 14 22 14 22 12 17 12 17 15 24 15 24 1 3 1 3 1 3 10 23 10 23 4 27 4 27 9 23 9 23 15 25 15 25 14 26 14 26 13 26 13 26 30 31 32 30 31 32 30 31 -0.1295 177.4646 -179.9351 -58.4653 58.4938 -179.0226 1.211 -0.2637 179.9699 69.0691 -172.2484 -54.3451 -109.7817 8.9007 126.804 179.4865 0.0196 -1.7002 178.8329 0.4223 -179.6553 -179.8088 0.1136 179.6096 -0.4229 -0.1577 179.8098 -0.354 179.7447 179.7271 -0.1743 -0.0061 179.9631 179.9121 -0.1187 33.9581 -148.4257 -83.4941 94.1222 159.2022 -23.1816 0.1181 -179.8833 -179.9712 0.0274 -0.1452 179.8413 179.9489 -0.0646 -179.3983 0.603 0.0536 -179.9451 0.094 -179.9083 -179.8741 0.1236 -0.0586 179.9378 179.973 -0.0306 0.015 -179.9814 -179.9827 0.0209 179.5755 -60.7229 59.9188 61.296 -179.0024 -58.3607 -61.9859 57.7157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.522846 0.000000 2.261120 4.865083 0.000000 7.308897 5.860810 7.671613 0.000000 3.063254 2.286582 3.349643 5.105756 0.000000 3.937912 3.586732 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4.663878 4.165617 1.093384 4.921674 3.898098 2.139584 3.413016 2.626203 6.013726 4.741036 6.043915 3.677104 2.237779 0.000000 5.390509 2.618457 6.548684 3.780830 3.416996 3.930495 3.454030 4.632104 2.158576 2.153068 5.350696 1.092777 4.662487 6.159693 5.877611 5.529245 2.693321 6.564561 6.573867 4.573373 5.367400 5.984951 0.000000 6.978904 6.146151 6.678756 2.202122 4.615044 3.434824 2.172682 5.934253 2.734727 4.937673 3.900688 4.081159 1.095716 3.411962 2.148332 6.418706 2.610384 7.818798 8.505333 6.741686 6.156044 4.993377 4.832653 0.000000 6.035693 6.899788 4.388734 6.292705 4.614963 3.419415 3.909274 4.932591 5.355963 5.905017 2.146532 6.148993 3.400386 1.092001 2.167389 4.909358 6.290276 6.621008 7.912173 6.048696 4.597216 2.459076 7.233595 4.305450 0.000000 7.295426 7.387272 6.229225 4.646406 5.318840 3.903302 3.427817 6.219016 4.656475 6.205182 3.407271 5.846310 2.149870 2.167137 1.088788 6.422361 5.006186 7.946604 8.973771 7.253357 6.131229 4.298801 6.803370 2.480220 2.485146 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13237 0.85927 0.95362 0.87712 1.18580 1.20099 1.05077 0.38849 0.37119 0.20187 1.13242 0.85925 0.96910 0.84186 1.17523 1.18947 1.05243 0.31224 0.32278 0.37304 1.13245 0.85921 0.97329 0.83604 1.08571 1.08435 1.24168 0.37253 0.20839 0.41937 1.13249 0.85918 0.97798 0.85414 1.22240 1.17743 0.99176 0.33708 0.32789 0.27900 1.15925 0.83093 0.82397 0.75291 0.95392 0.97724 1.13346 0.11982 0.09149 0.40943 1.17435 0.81381 0.76188 0.35686 0.88384 0.88842 0.81187 -0.08018 -0.04350 0.18142 1.17424 0.81380 0.74803 0.45442 0.90630 0.91513 0.82499 -0.15080 -0.11743 0.20344 1.17423 0.81419 0.72454 0.73045 0.77789 0.98344 0.90186 0.07128 0.21660 0.15204 1.17436 0.81379 0.76148 0.40202 0.91461 0.93384 0.76379 -0.07819 -0.17501 0.20014 1.17444 0.81398 0.79310 0.19727 0.91945 0.83142 0.78199 0.07505 0.10048 0.15549 1.17429 0.81403 0.75008 0.52403 0.95847 0.89961 0.79420 0.14917 0.01702 0.24570 1.17432 0.81393 0.74855 0.60802 0.89963 0.96413 0.77563 0.08700 0.15433 0.24006 1.17435 0.81396 0.75346 0.56247 0.94389 0.92458 0.75992 0.18093 0.03343 0.21198 1.17440 0.81406 0.75655 0.54821 0.91438 0.94893 0.75134 -0.00399 0.13361 0.21780 1.17435 0.81410 0.75137 0.53443 0.91685 0.93915 0.77721 0.06084 0.08243 0.22693 1.17453 0.81394 0.80762 0.20446 0.78741 0.85657 0.84087 0.12090 0.06481 0.05237 1.17457 0.81383 0.79763 0.48487 0.88036 0.88347 0.74964 0.13030 0.13720 0.11321 1.17442 0.81419 0.75351 0.59600 0.89910 0.92440 0.76289 0.15596 0.09110 0.06303 1.17419 0.81435 0.72711 0.67722 0.93795 0.88369 0.91299 0.22368 0.14430 0.18280 0.48659 0.22483 0.50400 0.23876 0.51123 0.19967 0.50936 0.23225 0.51075 0.21556 0.51687 0.24465 0.51796 0.24315 0.51728 0.29539 0.51364 0.25625 0.51331 0.25429 0.51067 0.27666 0.50945 0.25384 0.50934 0.25369 -0.8623 -0.9589 -0.1204 1.2952 -107.7687 -111.7272 -105.9464 1.7707 -11.0971 2.8993 0.7121 -3.2465 2.5344 1.7707 -11.0971 2.8993 -103.1720 -1.1780 -12.7465 48.6239 23.8129 -15.4866 -49.9418 11.2300 -5.8487 -7.0811 -4313.4109 -1720.7619 -890.8484 -4.7222 92.4753 57.0433 -59.5399 294.8026 -122.7395 -957.9257 -823.6406 -469.7497 -65.9617 106.7726 29.8095 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698323 0.000000 2.333060 4.853329 0.000000 6.971371 6.034348 8.515814 0.000000 2.771552 2.354235 3.652201 5.228564 0.000000 3.356596 3.653988 4.157518 4.518346 1.411346 0.000000 4.382911 4.192290 5.534679 3.093925 2.469105 1.440936 0.000000 2.413895 2.739008 2.458156 6.692795 1.471894 2.504833 3.823585 0.000000 4.815905 3.670599 6.293024 2.466974 2.829594 2.485461 1.459390 4.300719 0.000000 3.418756 1.272886 4.704145 4.943942 1.427993 2.501706 2.919638 2.457050 2.503536 0.000000 3.634358 4.816266 3.778771 5.488701 2.462204 1.423522 2.474538 2.885514 3.791827 3.793308 0.000000 4.408325 2.409699 5.940241 3.628356 2.436079 2.830701 2.465112 3.771582 1.385172 1.458486 4.254223 0.000000 5.370648 5.617401 6.365049 2.969343 3.760777 2.469482 1.426145 4.974216 2.537319 4.345110 2.831986 3.785550 0.000000 4.775637 6.075660 4.925403 5.396655 3.743223 2.451690 2.839934 4.290193 4.298504 4.953056 1.404710 5.107592 2.440602 0.000000 5.539959 6.416989 6.119053 4.301042 4.255928 2.844599 2.461438 5.165456 3.815120 5.181581 2.453378 4.926138 1.403121 1.418385 0.000000 1.382907 3.735048 1.252580 7.410152 2.531571 3.199663 4.516968 1.531251 5.133079 3.505707 3.199263 4.719154 5.497791 4.480402 5.489604 0.000000 6.149398 4.838050 7.755124 1.258009 4.320369 3.897146 2.619515 5.789443 1.495429 3.817298 5.090822 2.430396 3.093811 5.324338 4.496550 6.587768 0.000000 1.500880 5.071457 2.775564 8.010105 4.246000 4.636274 5.570864 3.807722 6.057767 4.864692 4.665162 5.743265 6.366814 5.592722 6.382088 2.450760 7.285419 0.000000 2.425720 5.423098 4.260332 7.751479 4.885686 5.203518 5.804847 4.822886 6.059987 5.194651 5.473348 5.776973 6.557867 6.261747 6.767581 3.713780 7.064718 1.523842 0.000000 2.851685 2.143636 2.989389 7.161338 2.066898 3.372929 4.533328 1.107783 4.700247 2.409253 3.955861 3.861241 5.806315 5.357545 6.149423 2.146994 6.130895 4.202803 5.128848 0.000000 3.309729 3.561974 2.602233 7.129929 2.138181 2.794547 4.168595 1.102035 4.836854 3.244149 2.788020 4.462516 5.155216 4.121393 5.143050 2.146117 6.316875 4.574669 5.728751 1.795501 0.000000 3.405350 4.954814 2.919879 6.537911 2.716923 2.195166 3.473391 2.535827 4.677841 4.143722 1.092937 4.905488 3.924623 2.156899 3.434673 2.631850 6.055925 4.348976 5.416684 3.630659 2.218958 0.000000 5.160732 2.632355 6.794377 3.879152 3.409516 3.925099 3.471884 4.618002 2.167870 2.165460 5.348512 1.095343 4.698209 6.186555 5.922642 5.559926 2.622169 6.436954 6.315291 4.496710 5.349231 5.974764 0.000000 6.251443 6.237445 7.407451 2.196559 4.633010 3.451659 2.168353 5.939570 2.752827 4.977381 3.924228 4.128025 1.092333 3.437904 2.175601 6.492644 2.732055 7.210688 7.227639 6.696981 6.168707 5.016931 4.866659 0.000000 5.336594 6.975365 5.106665 6.402530 4.621359 3.439426 3.935276 4.914162 5.393720 5.915980 2.161956 6.173049 3.433502 1.095347 2.184138 4.922234 6.399578 5.971288 6.754593 6.010389 4.595348 2.467403 7.258558 4.346336 0.000000 6.516657 7.497089 7.033872 4.703014 5.350305 3.938976 3.451850 6.231376 4.702801 6.252533 3.442718 5.904041 2.168915 2.184167 1.094387 6.487059 5.148584 7.240848 7.570760 7.230943 6.157142 4.332234 6.855171 2.511047 2.518208 0.000000 6.580373 4.775454 8.294298 2.060423 4.806615 4.671697 3.551275 6.230783 2.188770 3.983435 5.970857 2.526438 4.193144 6.344811 5.592361 7.078749 1.119127 7.725538 7.406673 6.386817 6.838558 6.865766 2.223224 3.843748 7.432082 6.266756 0.000000 2.119475 5.348145 2.717288 8.960200 4.826769 5.417406 6.459471 4.104648 6.889760 5.379413 5.426892 6.415835 7.335470 6.446018 7.335257 2.701707 8.160540 1.104744 2.202052 4.294272 4.817196 4.947237 7.044135 8.210038 6.764600 8.216280 8.529501 0.000000 2.121054 5.818757 2.717625 8.202886 4.585591 4.693607 5.657354 4.134143 6.379309 5.445468 4.401741 6.271753 6.243797 5.143038 6.025906 2.703775 7.610511 1.104858 2.202534 4.742723 4.702398 4.016998 7.076372 7.127537 5.347439 6.789468 8.183778 1.791858 0.000000 3.398746 6.491711 4.908702 8.667985 5.957650 6.214959 6.804014 5.811809 7.100649 6.298778 6.357024 6.862738 7.451350 7.043757 7.565466 4.577962 8.047338 2.162526 1.105226 6.117429 6.663930 6.243417 7.377248 8.096816 7.428498 8.288937 8.392885 2.550329 2.555259 0.000000 2.682667 5.471579 4.679901 6.887761 4.689509 4.755584 5.140439 4.927168 5.421631 5.012569 5.063402 5.351273 5.757718 5.683820 6.009943 3.993773 6.313864 2.178012 1.103198 5.374673 5.816424 5.208378 5.929264 6.345571 6.234655 6.755281 6.728874 3.115542 2.547949 1.790828 0.000000 2.674434 4.957805 4.676048 7.764600 4.915731 5.461920 6.002216 4.894160 6.003344 4.929868 5.968516 5.508330 6.917708 6.878299 7.314623 3.986264 6.956735 2.176704 1.103062 4.975010 5.901967 5.948706 5.879689 7.532385 7.479894 8.181117 7.134886 2.549811 3.114844 1.790856 1.790151 0.000000 0.5199558 0.2684087 0.2334354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8923 LenP2D= 29231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.409609566802 -895.504679154913 -0.095069588111 -895.642348637869 -0.137669482956 -894.830266595153 0.812082042716 -895.735375445365 -0.905108850212 -895.775528959138 -0.040153513773 -895.796884979188 -0.021356020050 -895.804072797092 -0.007187817905 -895.804680512720 -0.000607715628 -895.804700691067 -0.000020178347 -895.804703914701 -0.000003223634 -895.804682901672 0.000021013029 -895.804682663913 0.000000237759 -895.804683167182 -0.000000503269 -895.804683260307 -0.000000093125 -895.804683287982 -0.000000027675 -895.804683290044 -0.000000002062 -895.804683290235 -0.000000000191 -895.804683290255 -0.000000000020 -895.804683290247 0.000000000008 -895.804683290 20 8.925466588975e+02 -4.882749674191e+03 1.699111150306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39253498e-01 -3.77250499e-01 -4.73803422e-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 8 8 8 8 7 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 0.003376892 0.017894452 0.002274563 -0.045696216 0.060470906 -0.008177170 -0.013874775 -0.067435443 -0.000815484 0.047380204 -0.035665531 0.042746913 0.005425122 -0.005833605 0.000909009 -0.010557479 0.004682986 -0.002727806 0.004135209 -0.002883292 0.004805570 -0.004337271 0.006765989 -0.016807097 0.020823006 -0.009147140 -0.000973495 0.033816059 -0.049025397 0.005561155 -0.015188227 0.008439931 -0.003874057 -0.018449110 0.016948625 -0.004887293 0.012920682 0.009239603 0.002584865 0.006735300 -0.013343753 -0.000054918 0.000742108 -0.013753450 -0.001197681 0.010831433 0.048881076 -0.012590332 -0.047428711 0.026251253 -0.033881580 0.000594783 0.001625060 0.000868712 -0.002819803 0.005839195 0.007340239 0.011773198 -0.011342250 0.006750089 0.002661358 0.001682384 0.007665167 0.000942661 0.000562497 0.000575434 0.002613704 0.001213693 -0.000620211 -0.003015431 -0.000968401 -0.000696003 -0.001631504 -0.001766625 -0.000605295 0.003051046 -0.002425310 0.000609720 0.001345918 0.010771417 -0.002792555 -0.001229655 -0.002200674 0.003102726 -0.002697992 -0.001798337 0.002286631 -0.002930006 -0.002059790 0.004535987 0.003330492 -0.001428620 0.000679772 -0.002642992 -0.000191448 -0.002595575 0.067435443 0.017697046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.828597433886 -895.828606377685 -0.000008943799 -895.828606365532 0.000000012153 -895.828606389008 -0.000000023476 -895.828606403451 -0.000000014443 -895.828606405881 -0.000000002430 -895.828606405985 -0.000000000104 -895.828606406036 -0.000000000051 -895.828606406029 0.000000000007 -895.828606406 9 8.916320767976e+02 -4.875734332616e+03 1.695966096605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820300 -18.787176 -18.775759 -18.751699 -14.079322 -10.045474 -10.020864 -10.009434 -9.983056 -9.967971 -9.965344 -9.959466 -9.947121 -9.946973 -9.931580 -9.928947 -9.922681 -9.922136 -9.903017 -1.023887 -0.977404 -0.969135 -0.945715 -0.900115 -0.804854 -0.776100 -0.726523 -0.703886 -0.699056 -0.689750 -0.629721 -0.603503 -0.591765 -0.577179 -0.542775 -0.526270 -0.506245 -0.503382 -0.471319 -0.459724 -0.454846 -0.444959 -0.434889 -0.422931 -0.411396 -0.407902 -0.401533 -0.400607 -0.387577 -0.378719 -0.374522 -0.366687 -0.362727 -0.359347 -0.355572 -0.349858 -0.335817 -0.330203 -0.324199 -0.313332 -0.298165 -0.288044 -0.270361 -0.245100 -0.238576 -0.232693 -0.221339 -0.213131 -0.136864 -0.076090 -0.061684 -0.056274 -0.022696 0.026518 0.036591 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1.253148 1.279379 1.303422 1.318659 1.348303 1.464670 1.528434 1.666868 1.685989 1.707336 1.757586 22.239474 22.394023 22.454353 22.479715 22.484342 22.541341 22.562657 22.580513 22.609612 22.610645 22.664330 22.678725 22.720341 22.766127 31.505376 41.501560 41.512337 41.532527 41.566968 29.115390 29.116976 29.116986 29.117408 22.045068 15.956790 15.956287 15.955322 15.954553 15.959732 15.955389 15.953153 15.952858 15.952568 15.955441 15.953937 15.953697 15.955302 15.956503 2.480179 2.672400 2.340456 2.815872 2.158571 1.587315 1.567638 1.611158 1.657014 1.655615 1.646254 1.733104 1.556367 1.606233 1.602118 1.454294 1.661153 1.569032 1.504982 1.585887 1.340911 1.270081 1.306443 1.226751 1.720160 1.408784 1.954808 1.268478 1.402974 1.986158 1.646867 1.597840 1.905337 1.504246 1.604828 1.357079 1.212161 1.507634 1.462924 1.390308 2.082919 1.529727 1.456378 2.235432 2.134258 1.470616 2.342171 2.347731 1.793033 1.848459 1.637874 2.209201 1.697926 1.982110 1.762852 2.151142 1.599031 1.338586 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4438 -1.8110 1.6145 2.4665 -123.5327 -107.8894 -106.4119 -0.1715 -11.5861 2.3905 -10.9214 4.7219 6.1995 -0.1715 -11.5861 2.3905 -65.8623 -26.8591 6.4509 48.4337 20.7212 17.8999 -31.5400 0.7653 17.1265 -5.9793 -4391.5104 -1641.9702 -1007.2364 -238.2824 -120.8573 -7.4056 66.1639 78.0070 22.9714 -905.4821 -780.6048 -505.2766 -56.9873 29.5795 -8.7756 0 -895.8286064 4.108E-9 7.744E-6 -8.1197774,3.5106257,4.6091517,-0.1274736,-8.614004,1.7772842 C01 [X(C14H13N1O4)] -0.1746153 -0.7125167 0.6351875 @ 0.000028118 -0.000011052 0.000014126 -0.000002937 0.000009974 -0.000005164 -0.000001798 -0.000013551 -0.000013398 0.000005367 -0.000005226 0.000008916 0.000018240 0.000002612 0.000008706 -0.000009674 0.000017428 -0.000016097 0.000006308 -0.000010761 0.000003547 0.000003317 -0.000006138 0.000002687 -0.000006796 -0.000005278 0.000000601 -0.000012179 -0.000013991 0.000008166 -0.000002909 0.000001149 0.000006328 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AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268283 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32647.inp" -scrdir="/scratch/" chk=000268283-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 000268283 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 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| 0.000146 0.000030 0.014819 0.004248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.136112e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.3075778096 216 508 216 68 68 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 32 32 32 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698323 0.000000 2.333060 4.853329 0.000000 6.971372 6.034348 8.515814 0.000000 2.771552 2.354235 3.652201 5.228564 0.000000 3.356596 3.653988 4.157518 4.518346 1.411346 0.000000 4.382911 4.192290 5.534679 3.093925 2.469105 1.440936 0.000000 2.413894 2.739008 2.458156 6.692794 1.471894 2.504832 3.823585 0.000000 4.815906 3.670599 6.293024 2.466974 2.829594 2.485461 1.459390 4.300718 0.000000 3.418756 1.272886 4.704145 4.943942 1.427993 2.501705 2.919638 2.457049 2.503536 0.000000 3.634359 4.816266 3.778771 5.488700 2.462204 1.423522 2.474538 2.885514 3.791827 3.793308 0.000000 4.408326 2.409699 5.940241 3.628356 2.436079 2.830701 2.465112 3.771581 1.385172 1.458486 4.254222 0.000000 5.370648 5.617401 6.365049 2.969343 3.760777 2.469482 1.426144 4.974215 2.537319 4.345110 2.831986 3.785549 0.000000 4.775637 6.075660 4.925403 5.396654 3.743223 2.451690 2.839934 4.290193 4.298504 4.953056 1.404710 5.107591 2.440602 0.000000 5.539959 6.416989 6.119052 4.301042 4.255928 2.844599 2.461438 5.165455 3.815121 5.181581 2.453378 4.926137 1.403121 1.418385 0.000000 1.382907 3.735048 1.252580 7.410152 2.531572 3.199663 4.516969 1.531251 5.133079 3.505707 3.199264 4.719154 5.497792 4.480403 5.489604 0.000000 6.149398 4.838050 7.755123 1.258009 4.320369 3.897146 2.619515 5.789442 1.495429 3.817298 5.090822 2.430396 3.093811 5.324338 4.496550 6.587768 0.000000 1.500880 5.071457 2.775564 8.010105 4.246000 4.636274 5.570865 3.807721 6.057767 4.864692 4.665162 5.743265 6.366815 5.592723 6.382088 2.450759 7.285420 0.000000 2.425720 5.423098 4.260332 7.751478 4.885685 5.203518 5.804847 4.822885 6.059986 5.194650 5.473347 5.776972 6.557866 6.261747 6.767581 3.713780 7.064717 1.523843 0.000000 2.851685 2.143636 2.989389 7.161338 2.066898 3.372929 4.533328 1.107784 4.700247 2.409253 3.955861 3.861241 5.806315 5.357545 6.149423 2.146995 6.130894 4.202803 5.128848 0.000000 3.309729 3.561974 2.602233 7.129929 2.138182 2.794547 4.168596 1.102035 4.836854 3.244148 2.788021 4.462516 5.155216 4.121393 5.143050 2.146117 6.316875 4.574668 5.728750 1.795501 0.000000 3.405351 4.954813 2.919879 6.537910 2.716922 2.195166 3.473391 2.535826 4.677841 4.143721 1.092937 4.905487 3.924623 2.156899 3.434672 2.631851 6.055924 4.348977 5.416684 3.630659 2.218958 0.000000 5.160732 2.632355 6.794377 3.879152 3.409516 3.925099 3.471885 4.618001 2.167870 2.165460 5.348512 1.095344 4.698209 6.186555 5.922642 5.559926 2.622168 6.436955 6.315291 4.496710 5.349231 5.974764 0.000000 6.251443 6.237444 7.407450 2.196559 4.633010 3.451658 2.168353 5.939569 2.752827 4.977380 3.924228 4.128024 1.092332 3.437904 2.175601 6.492644 2.732054 7.210688 7.227639 6.696980 6.168707 5.016931 4.866659 0.000000 5.336595 6.975366 5.106665 6.402530 4.621359 3.439426 3.935277 4.914162 5.393721 5.915980 2.161956 6.173049 3.433502 1.095347 2.184138 4.922235 6.399579 5.971288 6.754593 6.010389 4.595348 2.467403 7.258559 4.346337 0.000000 6.516657 7.497090 7.033872 4.703013 5.350305 3.938976 3.451850 6.231376 4.702802 6.252533 3.442718 5.904041 2.168915 2.184167 1.094387 6.487059 5.148584 7.240848 7.570760 7.230943 6.157142 4.332234 6.855171 2.511047 2.518208 0.000000 6.580374 4.775454 8.294298 2.060423 4.806615 4.671698 3.551275 6.230782 2.188770 3.983435 5.970858 2.526439 4.193144 6.344811 5.592361 7.078750 1.119127 7.725539 7.406673 6.386818 6.838558 6.865766 2.223224 3.843748 7.432083 6.266756 0.000000 2.119474 5.348145 2.717288 8.960199 4.826769 5.417405 6.459471 4.104648 6.889759 5.379412 5.426892 6.415835 7.335470 6.446018 7.335257 2.701706 8.160540 1.104744 2.202052 4.294272 4.817195 4.947237 7.044135 8.210037 6.764600 8.216280 8.529501 0.000000 2.121054 5.818758 2.717625 8.202886 4.585591 4.693607 5.657355 4.134143 6.379310 5.445468 4.401741 6.271753 6.243798 5.143038 6.025906 2.703775 7.610512 1.104859 2.202534 4.742724 4.702398 4.016998 7.076373 7.127537 5.347439 6.789468 8.183779 1.791858 0.000000 3.398745 6.491711 4.908701 8.667985 5.957650 6.214959 6.804014 5.811809 7.100648 6.298777 6.357024 6.862738 7.451350 7.043757 7.565465 4.577961 8.047338 2.162526 1.105226 6.117429 6.663929 6.243417 7.377249 8.096816 7.428497 8.288937 8.392885 2.550328 2.555258 0.000000 2.682666 5.471579 4.679901 6.887761 4.689508 4.755583 5.140439 4.927167 5.421630 5.012569 5.063402 5.351273 5.757719 5.683820 6.009943 3.993772 6.313864 2.178012 1.103197 5.374673 5.816423 5.208378 5.929264 6.345571 6.234655 6.755281 6.728874 3.115541 2.547949 1.790828 0.000000 2.674434 4.957805 4.676048 7.764601 4.915731 5.461920 6.002216 4.894160 6.003344 4.929868 5.968516 5.508330 6.917708 6.878299 7.314622 3.986263 6.956735 2.176704 1.103061 4.975011 5.901967 5.948706 5.879690 7.532385 7.479895 8.181117 7.134887 2.549810 3.114844 1.790856 1.790150 0.000000 C14H13NO4 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,15,14,13,11,12,8,17,9,7,6,10,16,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:32OO1O1O1NC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s2s5;s6;s9s10;s7;s11;s13s14;s1s3s8;s4s9;s1;s18;s8;s8;s11;s12;s13;s14;s15;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5199558 0.2684087 0.2334354 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8923 LenP2D= 29231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.58D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -895.431523399649 -895.504550787633 -0.073027387984 -895.645837217161 -0.141286429528 -893.332414337531 2.313422879630 -895.462094077062 -2.129679739531 -895.674482467620 -0.212388390558 -895.775283168913 -0.100800701293 -895.824625127657 -0.049341958744 -895.827492088218 -0.002866960561 -895.828470399165 -0.000978310947 -895.828524432688 -0.000054033523 -895.828540076218 -0.000015643530 -895.828607572914 -0.000067496696 -895.828605587205 0.000001985709 -895.828608115501 -0.000002528296 -895.828608046878 0.000000068623 -895.828608148489 -0.000000101610 -895.828608159801 -0.000000011312 -895.828608159984 -0.000000000183 -895.828608160015 -0.000000000031 -895.828608160017 -0.000000000002 -895.828608160 21 8.916322462375e+02 -4.875735019784e+03 1.695966587577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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=279753364. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 8.30D+02 2.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 2.67D+02 3.30D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.30D+00 9.81D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 8.48D-04 2.43D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.86D-07 2.92D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 2.01D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.60D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.596 -4.731 209.933 -32.750 6.345 119.206 384.904 -51.159 525.229 -114.852 41.653 210.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2433.500S Thu Mar 1 15:49:40 2018 -18.82029 -18.78717 -18.77575 -18.75170 -14.07933 -10.04547 -10.02087 -10.00943 -9.98305 -9.96797 -9.96535 -9.95946 -9.94711 -9.94697 -9.93157 -9.92894 -9.92267 -9.92213 -9.90302 -1.02388 -0.97740 -0.96913 -0.94571 -0.90011 -0.80485 -0.77610 -0.72652 -0.70388 -0.69905 -0.68975 -0.62972 -0.60350 -0.59176 -0.57718 -0.54277 -0.52627 -0.50624 -0.50338 -0.47132 -0.45972 -0.45484 -0.44496 -0.43489 -0.42293 -0.41139 -0.40790 -0.40153 -0.40060 -0.38757 -0.37872 -0.37452 -0.36668 -0.36272 -0.35934 -0.35557 -0.34985 -0.33581 -0.33020 -0.32420 -0.31333 -0.29816 -0.28804 -0.27036 -0.24510 -0.23858 -0.23269 -0.22134 -0.21313 -0.13687 -0.07609 -0.06168 -0.05626 -0.02269 0.02652 0.03659 0.06494 0.08025 0.08872 0.09811 0.10317 0.10378 0.10599 0.11134 0.12393 0.12915 0.13997 0.14325 0.14876 0.15087 0.15441 0.15937 0.16350 0.17547 0.18004 0.18273 0.19213 0.19612 0.21796 0.22073 0.22950 0.23074 0.24225 0.24690 0.25611 0.26186 0.26410 0.26563 0.27623 0.28049 0.28371 0.29032 0.30125 0.30876 0.31284 0.31987 0.32766 0.33488 0.34130 0.34876 0.35344 0.35660 0.36452 0.37173 0.38109 0.38554 0.39223 0.39892 0.40238 0.41566 0.42072 0.42133 0.44429 0.45587 0.45732 0.46810 0.47369 0.48883 0.49531 0.51210 0.51954 0.52257 0.54032 0.55231 0.57393 0.57647 0.60579 0.61949 0.65261 0.66603 0.68215 0.69307 0.70202 0.70728 0.71527 0.75004 0.76424 0.78765 0.79064 0.80865 0.81218 0.84297 0.84989 0.86080 0.87608 0.89714 0.90619 0.91380 0.93471 0.96504 0.96643 0.97130 0.97824 0.98977 1.00383 1.01889 1.03898 1.04920 1.06552 1.07448 1.08168 1.12277 1.14897 1.15632 1.17900 1.20231 1.22429 1.25316 1.27937 1.30345 1.31868 1.34835 1.46468 1.52846 1.66687 1.68599 1.70733 1.75760 22.23948 22.39403 22.45436 22.47972 22.48435 22.54135 22.56266 22.58051 22.60962 22.61065 22.66434 22.67874 22.72035 22.76614 31.50537 41.50157 41.51234 41.53253 41.56697 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 O O O O N 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 -0.248615 -0.266568 -0.237189 -0.200017 -0.230258 0.267425 0.223037 -0.536052 0.325428 0.164936 -0.337517 -0.447976 -0.372214 -0.249485 -0.260632 0.275875 -0.168746 -0.223975 -0.670736 0.297447 0.273923 0.268995 0.252571 0.300132 0.236657 0.238644 0.176353 0.234921 0.229939 0.214122 0.232694 0.236881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.248615 -0.266568 -0.237189 -0.200017 -0.230258 0.267425 0.223037 0.035319 0.325428 0.164936 -0.068522 -0.195405 -0.072082 -0.012828 -0.021988 0.275875 0.007607 0.240885 0.012961 0.00000 2.66286281e-01 7.22056332e-01 5.90870127e-01 1.96595781e+02 -4.73131679e+00 2.09932947e+02 -3.27495275e+01 6.34547418e+00 1.19206352e+02 -4.4353 -0.0004 0.0003 0.0005 4.2041 7.6271 22.3013 33.4633 45.3032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2957 33.4132 45.2993 57.2928 70.3955 110.7873 119.5420 143.7179 161.9772 208.2448 210.3325 246.2004 258.0637 302.0417 311.8459 339.1401 367.5962 370.3102 414.5737 425.0044 459.5600 500.7491 513.2407 535.3721 560.2119 588.7681 647.1311 658.0062 695.1905 710.4645 755.4161 769.0579 774.1954 782.3592 798.2717 814.6758 880.7694 892.9485 902.6673 917.0678 974.8788 981.8595 1005.2822 1015.5084 1023.7792 1043.8169 1064.3486 1102.2058 1114.2463 1134.8754 1165.6667 1174.5850 1187.4491 1199.2080 1232.7843 1250.1171 1282.1484 1303.6363 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