Gaussian 09 GINC-KIMIK2032 CBGUSER 000230859 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2579.inp" -scrdir="/scratch/" chk=000230859.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 000230859 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 16 17 17 17 7 10 10 14 29 16 6 7 18 19 8 10 20 21 9 22 11 13 12 23 14 16 15 24 15 25 17 26 27 28 1.461 1.395 1.2019 1.3721 0.991 1.2103 1.5045 1.5384 1.1075 1.1065 1.3389 1.4932 1.1016 1.1015 1.467 1.0992 1.4053 1.4083 1.3993 1.097 1.4056 1.5009 1.3919 1.0913 1.4061 1.0855 1.496 1.1023 1.0994 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 2 9 9 12 11 11 14 9 9 15 3 3 12 13 13 14 4 4 12 16 16 16 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 29 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 13 13 2 6 6 12 23 23 14 16 16 15 24 24 12 15 15 14 25 25 12 17 17 26 27 28 27 28 28 110.9852 112.2934 104.943 111.1691 111.6159 111.4645 111.4765 106.2846 124.951 107.5674 127.4662 107.085 105.0981 105.2444 113.9564 113.8938 110.7062 126.7637 119.1757 114.0564 121.6633 118.8458 119.479 117.9348 109.3354 132.7288 120.9818 120.1559 118.862 118.1697 118.5866 123.2382 120.6952 119.8799 119.423 116.7465 121.2962 121.9532 118.716 120.5358 120.7481 120.7521 123.0499 116.1748 111.3894 111.3414 111.4448 106.9135 107.8036 107.7328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 29 29 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 13 13 8 8 11 11 9 9 23 23 11 11 16 16 11 11 14 14 9 9 24 24 3 3 12 12 4 4 4 12 12 12 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 7 7 7 10 10 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 5 20 21 2 6 12 15 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 2 1 2 11 13 11 13 12 23 12 23 15 24 15 24 14 16 14 16 3 15 3 15 4 17 4 17 14 25 14 25 13 25 13 25 26 27 28 26 27 28 -0.6758 -122.2024 120.8551 178.4717 -1.2042 -177.5926 1.6917 175.7556 -2.9055 -63.6146 117.7244 54.8683 -123.7927 2.2223 117.9915 -113.6916 -118.2122 -2.4429 125.8739 123.2014 -121.0294 7.2874 -179.5089 -0.2999 -1.1172 178.0918 2.6352 -176.975 -175.9822 4.4076 -45.5647 135.6948 135.1917 -43.5489 -179.4391 0.7868 -0.7063 179.5196 179.5257 -0.9677 0.7571 -179.7363 0.1392 179.3142 179.9162 -0.9088 179.6736 0.3944 0.5397 -178.7394 -47.6243 130.6728 131.5061 -50.1967 -0.2395 179.6247 -179.7484 0.1158 -179.5919 0.5442 -0.3452 179.7908 -121.2836 119.4752 -0.8427 60.4623 -58.7789 -179.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7176 LenP2D= 23910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.54D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00151 0.00395 0.00770 0.01056 0.01500 0.01664 0.01767 0.01888 0.01985 0.02021 0.02055 0.02080 0.02084 0.02116 0.02183 0.02277 0.03321 0.03338 0.03585 0.04427 0.05147 0.05507 0.06032 0.07185 0.07372 0.08134 0.09101 0.11369 0.11713 0.15099 0.15416 0.15900 0.15995 0.16001 0.16017 0.16058 0.16291 0.22237 0.22373 0.23254 0.23603 0.24208 0.24360 0.24835 0.24961 0.25001 0.25127 0.25506 0.28009 0.31113 0.31871 0.32555 0.32839 0.32898 0.33070 0.33249 0.33477 0.33515 0.33657 0.33758 0.33783 0.33916 0.34662 0.35227 0.35472 0.36326 0.37494 0.41209 0.42655 0.44231 0.44511 0.44859 0.47228 0.49076 0.49355 0.50366 0.55535 0.82864 0.84957 1.02492 RFO step: Lambda=-2.45459532D-08. 1 2 3 0.00108816 0.00000135 0.00000000 0.00000071 0.00000006 0.00000006 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 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 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 2.81721 2.69259 2.35647 2.64957 1.87162 2.38947 2.88377 2.92349 2.09243 2.08453 2.59817 2.82229 2.07953 2.08785 2.77733 2.08411 2.68958 2.70334 2.68144 2.06991 2.69536 2.86547 2.64623 2.07287 2.67977 2.07494 2.87336 2.08773 2.08617 2.08103 1.91584 1.93052 1.80063 1.92333 1.97560 1.92380 1.95768 1.88253 2.14259 1.87543 2.26515 1.83758 1.86818 1.87854 1.99383 1.96026 1.91782 2.35691 1.97571 1.95047 2.21066 2.02284 2.04965 2.09443 1.89291 2.29576 2.13416 2.09989 2.04912 2.06578 2.03648 2.18087 2.12000 2.08427 2.07891 2.08377 2.09771 2.10148 2.09514 2.09528 2.09277 2.07760 2.09869 2.10667 1.92517 1.94920 1.89388 1.85192 1.91415 1.92942 -0.34534 -2.47342 1.74892 -3.03477 0.11966 -3.10739 0.01106 2.77809 -0.35711 -1.45135 1.69664 0.65833 -2.47687 0.42041 2.46490 -1.61895 -1.63301 0.41149 2.61082 2.55225 -1.68644 0.51289 3.13428 -0.02443 -0.01524 3.10923 0.15975 -2.96699 -2.97485 0.18159 -0.12048 3.02976 3.03806 -0.09489 3.13341 -0.01348 -0.01695 3.11935 -3.13546 0.00334 0.01395 -3.13043 0.00575 3.13741 -3.13069 0.00097 3.12738 0.00898 -0.00338 -3.12179 -0.28790 2.83088 2.84303 -0.32138 0.00011 -3.13829 -3.13871 0.00608 -3.13012 0.00828 -0.01191 3.12650 -1.92072 2.30755 0.17647 1.24397 -0.81095 -2.94203 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 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-0.00002 0.00030 0.00000 0.00032 -0.00011 -0.00012 -0.00012 -0.00013 0.00018 0.00018 -0.00013 -0.00013 -0.00038 -0.00025 -0.00038 -0.00024 -0.00152 -0.00169 -0.00152 -0.00170 0.00006 -0.00005 0.00007 -0.00004 0.00027 0.00038 0.00013 0.00024 0.00236 0.00230 0.00210 0.00253 0.00248 0.00228 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00009 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00000 -0.00008 0.00002 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00003 -0.00002 0.00002 0.00003 -0.00007 0.00007 0.00005 0.00005 0.00008 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0.00001 0.00001 -0.00002 -0.00004 -0.00010 0.00014 0.00001 0.00013 -0.00015 0.00003 -0.00004 0.00000 -0.00017 0.00011 0.00005 -0.00006 -0.00001 0.00007 0.00005 0.00003 -0.00008 -0.00008 0.00013 0.00001 0.00006 -0.00013 0.00000 -0.00014 -0.00026 -0.00028 0.00050 0.00046 0.00011 -0.00033 0.00088 0.00053 0.00111 0.00076 0.00117 0.00082 -0.00026 -0.00017 -0.00028 -0.00045 -0.00036 -0.00047 -0.00054 -0.00045 -0.00056 -0.00027 -0.00005 0.00017 0.00039 -0.00061 -0.00067 -0.00100 -0.00105 -0.00038 -0.00019 -0.00060 -0.00041 -0.00001 0.00033 -0.00020 0.00014 -0.00012 -0.00013 0.00005 0.00004 0.00023 0.00007 -0.00009 -0.00026 -0.00057 -0.00013 -0.00039 0.00005 -0.00200 -0.00213 -0.00218 -0.00231 0.00005 -0.00005 0.00006 -0.00004 0.00044 0.00054 -0.00001 0.00009 0.00257 0.00246 0.00237 0.00270 0.00259 0.00250 2.81720 2.69257 2.35648 2.64963 1.87162 2.38949 2.88392 2.92349 2.09238 2.08454 2.59825 2.82221 2.07953 2.08786 2.77730 2.08410 2.68960 2.70336 2.68144 2.06991 2.69533 2.86528 2.64624 2.07288 2.67974 2.07492 2.87340 2.08773 2.08618 2.08106 1.91584 1.93054 1.80058 1.92344 1.97546 1.92397 1.95752 1.88259 2.14239 1.87553 2.26524 1.83765 1.86818 1.87860 1.99390 1.96008 1.91781 2.35688 1.97568 1.95052 2.21060 2.02290 2.04965 2.09444 1.89292 2.29574 2.13412 2.09979 2.04926 2.06580 2.03661 2.18073 2.12004 2.08423 2.07891 2.08359 2.09782 2.10153 2.09507 2.09527 2.09284 2.07765 2.09872 2.10659 1.92510 1.94932 1.89389 1.85199 1.91402 1.92942 -0.34548 -2.47368 1.74864 -3.03426 0.12011 -3.10728 0.01073 2.77897 -0.35658 -1.45024 1.69739 0.65950 -2.47606 0.42015 2.46473 -1.61924 -1.63345 0.41113 2.61035 2.55172 -1.68689 0.51233 3.13401 -0.02448 -0.01508 3.10962 0.15914 -2.96766 -2.97584 0.18054 -0.12086 3.02957 3.03746 -0.09530 3.13341 -0.01315 -0.01714 3.11949 -3.13558 0.00321 0.01399 -3.13039 0.00599 3.13748 -3.13078 0.00071 3.12681 0.00885 -0.00378 -3.12173 -0.28990 2.82875 2.84085 -0.32369 0.00016 -3.13834 -3.13864 0.00604 -3.12968 0.00882 -0.01192 3.12658 -1.91815 2.31000 0.17884 1.24667 -0.80837 -2.93953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.006242 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.354213e-08 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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 16 17 17 17 7 10 10 14 29 16 6 7 18 19 8 10 20 21 9 22 11 13 12 23 14 16 15 24 15 25 17 26 27 28 1.4908 1.4249 1.247 1.4021 0.9904 1.2645 1.526 1.547 1.1073 1.1031 1.3749 1.4935 1.1004 1.1048 1.4697 1.1029 1.4233 1.4305 1.419 1.0953 1.4263 1.5163 1.4003 1.0969 1.4181 1.098 1.5205 1.1048 1.104 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 2 9 9 12 11 11 14 9 9 15 3 3 12 13 13 14 4 4 12 16 16 16 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 29 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 13 13 2 6 6 12 23 23 14 16 16 15 24 24 12 15 15 14 25 25 12 17 17 26 27 28 27 28 28 109.7698 110.6104 103.1683 110.1987 113.1934 110.2254 112.1668 107.861 122.7613 107.4541 129.7833 105.2856 107.039 107.6324 114.2381 112.3147 109.8832 135.0407 113.1998 111.7535 126.6617 115.9 117.4366 120.002 108.4555 131.5372 122.2784 120.315 117.406 118.3606 116.6818 124.9549 121.4672 119.4199 119.1127 119.391 120.1897 120.4059 120.0424 120.0505 119.9068 119.0375 120.246 120.7035 110.3044 111.6807 108.5115 106.1074 109.6725 110.5475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 29 29 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 13 13 8 8 11 11 9 9 23 23 11 11 16 16 11 11 14 14 9 9 24 24 3 3 12 12 4 4 4 12 12 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 7 7 7 10 10 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 5 20 21 2 6 12 15 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 2 1 2 11 13 11 13 12 23 12 23 15 24 15 24 14 16 14 16 3 15 3 15 4 17 4 17 14 25 14 25 13 25 13 25 26 27 28 26 27 -19.7865 -141.7166 100.206 -173.8792 6.8559 -178.0406 0.6336 159.1731 -20.4608 -83.156 97.2101 37.7195 -141.9144 24.0877 141.2286 -92.7592 -93.5644 23.5764 149.5887 146.2332 -96.6259 29.3864 179.5812 -1.3999 -0.8733 178.1457 9.1532 -169.9963 -170.4462 10.4044 -6.9029 173.5925 174.0679 -5.4366 179.5313 -0.7722 -0.9709 178.7256 -179.6488 0.1916 0.799 -179.3606 0.3297 179.7605 -179.3752 0.0556 179.1857 0.5144 -0.1939 -178.8652 -16.4952 162.1975 162.8937 -18.4136 0.0063 -179.8106 -179.8346 0.3485 -179.3428 0.4744 -0.6822 179.135 -110.0489 132.2126 10.111 71.2742 -46.4643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.227478 0.000000 7.916461 5.852853 0.000000 6.528830 4.633564 3.847404 0.000000 2.412883 3.605438 8.004176 7.032142 0.000000 2.356915 2.471813 6.525918 5.705410 1.504458 0.000000 1.461040 3.470081 8.755747 7.470507 1.538402 2.413230 0.000000 3.650049 3.129224 5.624780 5.305220 2.522653 1.338859 3.712936 0.000000 4.469799 3.156987 4.157939 4.300814 3.908783 2.509112 4.898916 1.466980 0.000000 1.395005 1.201938 6.548115 5.380882 2.418496 1.493200 2.353830 2.540545 3.125274 0.000000 4.585048 2.820748 3.639779 2.940998 4.595650 3.133823 5.311572 2.508258 1.405332 3.213567 0.000000 5.791236 3.779012 2.365174 2.361229 5.974878 4.493790 6.639932 3.792004 2.440843 4.429734 1.399339 0.000000 5.630430 4.296516 3.673938 5.026728 4.917251 3.640775 5.992870 2.475674 1.408340 4.321204 2.430290 2.818876 0.000000 6.700794 4.749135 1.372061 3.526756 6.647740 5.180660 7.454348 4.253175 2.786519 5.314098 2.406420 1.405575 2.407333 0.000000 6.651856 4.984488 2.421557 4.730910 6.220350 4.856866 7.195081 3.761576 2.433571 5.290488 2.810622 2.458572 1.391933 1.406080 0.000000 6.373944 4.283125 2.845948 1.210297 6.919146 5.482424 7.379077 5.000944 3.799379 5.131347 2.494186 1.500949 4.319185 2.557582 3.850880 0.000000 7.129383 4.927872 2.888370 2.382804 7.978697 6.517992 8.285234 6.120382 4.865555 5.955047 3.670699 2.543983 5.181016 3.123495 4.472954 1.496007 0.000000 3.162991 4.293399 8.393548 7.133456 1.107539 2.166443 2.200063 2.898280 4.296941 3.163495 4.910049 6.306437 5.351779 7.039201 6.652212 7.186361 8.376744 0.000000 3.196122 4.358538 8.370408 7.840333 1.106454 2.171189 2.199390 2.853161 4.263645 3.208752 5.199718 6.531267 5.008034 7.006876 6.369537 7.621271 8.642505 1.771478 0.000000 2.046120 4.081068 9.452919 7.758680 2.226307 3.183407 1.101599 4.449399 5.633807 3.058701 5.895838 7.232319 6.823678 8.166299 8.007901 7.827245 8.785866 2.391488 2.976254 0.000000 2.047973 4.087963 9.372641 8.370573 2.225456 3.151542 1.101483 4.385882 5.562213 3.051107 6.091301 7.375824 6.507479 8.081453 7.719267 8.176332 8.979055 3.000742 2.393253 1.812413 0.000000 4.449254 4.211670 6.144308 6.051598 2.750185 2.106060 4.187589 1.099158 2.162119 3.513442 3.343451 4.525500 2.732357 4.793221 4.080910 5.797501 6.977678 2.884015 2.787471 4.873350 4.795886 0.000000 4.033329 2.379910 4.517120 2.749536 4.309546 2.958235 4.830442 2.742988 2.174254 2.781533 1.097030 2.154909 3.427597 3.400005 3.907649 2.671115 3.898224 4.533743 5.105931 5.254819 5.714001 3.652755 0.000000 5.935135 4.931921 4.564798 6.095724 4.894901 3.849137 6.081349 2.681325 2.169303 4.748511 3.419953 3.910223 1.091350 3.398176 2.149659 5.410446 6.244874 5.345422 4.745160 6.969073 6.473765 2.585308 4.330757 0.000000 7.581954 5.967383 2.684505 5.645873 7.054694 5.759911 8.071885 4.631330 3.419530 6.250510 3.896076 3.440087 2.156625 2.171624 1.085471 4.727266 5.168080 7.504876 7.078067 8.930711 8.518728 4.800383 4.993097 2.479615 0.000000 7.924526 5.707230 2.208104 3.115695 8.604498 7.111026 9.026803 6.551742 5.180035 6.686037 4.158128 2.838802 5.201193 2.902545 4.237678 2.157734 1.102265 9.021000 9.173984 9.600358 9.681469 7.319724 4.615118 6.219362 4.731774 0.000000 6.607486 4.396561 3.340587 3.103863 7.682635 6.240651 7.848360 5.993387 4.821857 5.507441 3.727727 2.824433 5.167041 3.389498 4.575132 2.154944 1.099390 8.205452 8.317715 8.403571 8.446999 6.934646 3.927800 6.181479 5.275746 1.768828 0.000000 7.721479 5.578662 3.815610 2.557947 8.716458 7.300856 8.924567 6.992905 5.807616 6.639454 4.523655 3.488519 6.220379 4.160185 5.534375 2.155979 1.099066 9.059836 9.456410 9.327207 9.654925 7.865453 4.556630 7.295902 6.222637 1.778695 1.775571 0.000000 8.579562 6.580322 0.990997 4.814123 8.523428 7.076872 9.350579 6.088531 4.645911 7.208421 4.376301 3.222287 3.875323 1.973889 2.494877 3.834624 3.805163 8.934857 8.780126 10.105476 9.908262 6.493537 5.335959 4.593080 2.329689 3.001003 4.180014 4.703841 0.000000 0.9105194 0.2675572 0.2256671 -9.98311 -9.98192 -9.96310 -9.93321 -9.92966 -9.92568 -9.92116 -9.92012 -9.91923 -9.91389 -9.91346 -9.87601 -1.02180 -1.00080 -0.97287 -0.95183 -0.80257 -0.76573 -0.71871 -0.70623 -0.67712 -0.66108 -0.62600 -0.58788 -0.57269 -0.56231 -0.51638 -0.50666 -0.47444 -0.46021 -0.45815 -0.43987 -0.42748 -0.41212 -0.40284 -0.39671 -0.39230 -0.38253 -0.37809 -0.37643 -0.36315 -0.36108 -0.35831 -0.34687 -0.33832 -0.32772 -0.31232 -0.30959 -0.30337 -0.29920 -0.25578 -0.24583 -0.24338 -0.22197 -0.20118 -0.19461 -0.09282 -0.06894 -0.03258 -0.01347 0.01748 0.03761 0.04651 0.07209 0.08308 0.09057 0.10101 0.11763 0.11979 0.13545 0.14261 0.14809 0.15528 0.15952 0.16406 0.17241 0.17815 0.19488 0.19654 0.20509 0.21673 0.22076 0.22323 0.24042 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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 1.13241 0.85923 0.95743 0.87824 0.99800 1.21679 1.20701 0.14889 0.41364 0.40246 1.13244 0.85920 0.97425 0.83783 1.16955 1.14668 1.09766 0.27956 0.35986 0.32597 1.13225 0.85949 0.94437 0.89174 1.05998 1.13056 1.28684 0.29032 0.34471 0.49876 1.13247 0.85920 0.97547 0.85032 1.08449 1.17479 1.14037 0.37431 0.30278 0.27912 1.17419 0.81421 0.72216 0.66362 0.86980 0.91256 0.92231 0.09595 0.18405 0.19949 1.17432 0.81401 0.75203 0.39378 0.91016 0.86984 0.83659 -0.08664 0.06066 0.10109 1.17438 0.81418 0.74861 0.61079 0.83289 0.89693 0.87026 0.07885 0.14287 0.14343 1.17436 0.81389 0.75177 0.57572 0.92147 0.87413 0.82437 0.04741 0.18950 0.20082 1.17427 0.81395 0.75269 0.39406 0.89898 0.92372 0.81509 -0.08771 -0.28831 0.16449 1.17453 0.81380 0.80358 0.22034 0.81717 0.84269 0.83495 0.04683 0.16801 0.14964 1.17440 0.81379 0.75755 0.57991 0.91441 0.95269 0.74025 0.13211 0.19423 0.20574 1.17426 0.81386 0.75172 0.42964 0.92164 0.90054 0.82280 -0.06584 -0.13425 0.21556 1.17437 0.81400 0.75379 0.54849 0.91188 0.93730 0.77244 0.10765 0.15201 0.21414 1.17441 0.81382 0.77518 0.33165 0.76994 0.97602 0.80436 0.02556 -0.04009 0.17070 1.17427 0.81410 0.74349 0.52511 0.91853 0.91300 0.82886 0.13029 0.09938 0.26835 1.17456 0.81380 0.79495 0.32285 0.76844 0.85758 0.86739 0.13312 0.11196 0.04431 1.17416 0.81425 0.72765 0.70750 0.91855 0.94952 0.89133 0.20972 0.23068 0.17362 0.50945 0.24184 0.51025 0.24345 0.51607 0.25122 0.51628 0.25275 0.51510 0.24980 0.50965 0.20329 0.51818 0.24019 0.51788 0.25346 0.49993 0.21663 0.50544 0.24358 0.50817 0.24513 0.47990 0.15539 -1.8771 6.8300 0.7369 7.1215 -74.2026 -99.0817 -101.3638 6.8874 -18.0713 0.8555 17.3468 -7.5324 -9.8144 6.8874 -18.0713 0.8555 -18.0852 125.6325 -71.1101 33.5117 75.4024 -16.0370 3.1071 31.6287 -29.9809 20.1542 -3907.5501 -1271.0528 -442.7038 69.1757 -11.2239 -24.7035 -43.8410 150.5499 -56.7121 -927.6873 -830.9703 -307.9872 -50.3674 -33.1378 -25.4582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315617 0.000000 8.554544 6.624075 0.000000 6.139187 3.824724 4.213845 0.000000 2.414929 3.658498 8.240574 6.972422 0.000000 2.368131 2.501077 6.821868 5.490866 1.526025 0.000000 1.490805 3.558537 9.138784 7.284533 1.547042 2.407849 0.000000 3.706258 3.207579 5.723895 5.206106 2.547516 1.374893 3.706608 0.000000 4.706317 3.464200 4.259081 4.209399 3.986536 2.628698 5.004213 1.469701 0.000000 1.424856 1.246989 7.144431 4.903660 2.434432 1.493489 2.385307 2.597827 3.372339 0.000000 4.847024 2.995373 3.725244 2.792739 4.809860 3.299235 5.530726 2.585273 1.423262 3.428122 0.000000 6.202876 4.190200 2.441958 2.399880 6.210791 4.708894 6.936099 3.874621 2.489203 4.793293 1.418958 0.000000 6.030184 4.890710 3.721856 5.043999 4.950999 3.807079 6.134746 2.458294 1.430546 4.752596 2.438937 2.841118 0.000000 7.236366 5.419852 1.402091 3.707499 6.839392 5.430008 7.761966 4.322383 2.857036 5.828613 2.443483 1.426322 2.441339 0.000000 7.158446 5.701609 2.444678 4.855110 6.301069 5.061161 7.413006 3.767248 2.469569 5.807905 2.818210 2.468342 1.400323 1.418072 0.000000 6.701511 4.455718 2.983259 1.264453 7.182405 5.658609 7.678857 5.083310 3.837113 5.365051 2.499009 1.516342 4.354755 2.609970 3.893159 0.000000 8.134005 5.890445 2.803631 2.418206 8.624313 7.098476 9.111589 6.442477 5.107310 6.820557 3.880367 2.639271 5.345272 3.138007 4.548096 1.520518 0.000000 2.954490 4.141412 8.627866 7.333381 1.107267 2.172931 2.191755 3.027418 4.424121 3.005578 5.249647 6.631030 5.330425 7.238155 6.674658 7.595335 9.074401 0.000000 3.332580 4.537596 8.450497 7.664041 1.103088 2.207142 2.213120 2.797211 4.240609 3.336531 5.274834 6.616294 4.949609 7.057344 6.335836 7.723795 9.101622 1.786639 0.000000 2.096402 4.320684 10.107554 8.093792 2.236538 3.323481 1.100440 4.621204 5.952077 3.222996 6.466275 7.879067 7.074318 8.728280 8.371692 8.575299 10.035412 2.418130 2.849433 0.000000 2.107373 4.045604 9.394316 7.694183 2.216300 2.958763 1.104842 4.114391 5.354001 2.954847 5.901439 7.260123 6.407547 8.037245 7.663486 8.014034 9.372104 3.078196 2.438474 1.805172 0.000000 4.404952 4.265120 6.150469 6.196274 2.649050 2.073959 4.046978 1.102861 2.139571 3.509368 3.481739 4.624850 2.519387 4.783143 3.919173 5.958305 7.245973 3.007632 2.513848 4.879259 4.398998 0.000000 4.147463 2.045614 4.592859 2.410728 4.609022 3.102354 5.068892 2.863247 2.190718 2.763952 1.095347 2.155005 3.442575 3.424218 3.913223 2.631966 4.117181 5.048861 5.256762 5.951972 5.491288 3.916411 0.000000 6.324496 5.548580 4.600456 6.114285 4.848621 3.991500 6.168275 2.636939 2.188897 5.182427 3.437090 3.937990 1.096914 3.430539 2.158420 5.451543 6.419639 5.179947 4.634395 7.062204 6.404776 2.215191 4.358901 0.000000 8.146429 6.781013 2.683246 5.831969 7.103318 5.971152 8.291980 4.627725 3.461912 6.826396 3.916186 3.461625 2.169433 2.183855 1.098009 4.788534 5.214232 7.446375 7.017872 9.241358 8.507350 4.573514 5.011140 2.483865 0.000000 8.852285 6.613678 2.472759 3.081953 9.160916 7.645988 9.778789 6.873976 5.477277 7.493822 4.361359 3.013033 5.517742 3.159033 4.549842 2.167565 1.104777 9.519448 9.621114 10.681595 10.106674 7.589992 4.733495 6.555253 5.064643 0.000000 8.399476 6.259437 2.608940 3.214343 8.787973 7.279670 9.283982 6.549735 5.193053 7.098000 4.115513 2.865954 5.272812 3.068119 4.389371 2.184249 1.103955 9.337608 9.152436 10.268624 9.426535 7.285864 4.488285 6.297523 4.950055 1.765217 0.000000 8.429978 6.149067 3.890459 2.514593 9.193192 7.675517 9.530006 7.174966 5.928525 7.198527 4.603921 3.528747 6.320684 4.208185 5.611009 2.141951 1.101235 9.648733 9.746783 10.416590 9.787691 8.055859 4.608987 7.407713 6.309087 1.803436 1.812410 0.000000 9.204188 7.391160 0.990420 5.187729 8.667859 7.321539 9.667241 6.121728 4.699956 7.801832 4.423547 3.273010 3.875341 1.981021 2.481899 3.965420 3.741490 9.035829 8.774325 10.639599 9.900769 6.387500 5.378886 4.574938 2.288463 3.310552 3.439014 4.808908 0.000000 0.9323576 0.2491509 0.1990734 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7078 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.54D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.103778136824 -802.204808850685 -0.101030713861 -802.282358165187 -0.077549314502 -801.819162814104 0.463195351083 -802.399233177155 -0.580070363050 -802.433777398943 -0.034544221788 -802.437305367302 -0.003527968359 -802.437503412339 -0.000198045037 -802.437514944088 -0.000011531748 -802.437520382976 -0.000005438889 -802.437519187469 0.000001195508 -802.437519311263 -0.000000123794 -802.437519493954 -0.000000182691 -802.437519670913 -0.000000176959 -802.437519681623 -0.000000010710 -802.437519681815 -0.000000000192 -802.437519681962 -0.000000000147 -802.437519681986 -0.000000000024 -802.437519682 18 7.996741582938e+02 -4.168678689715e+03 1.420115615704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.38509280e-01 2.68714364e+00 2.89899289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 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 -0.007650729 -0.005853024 -0.003886030 0.061281309 -0.021427064 -0.034596651 0.027690103 0.006172090 -0.006299140 -0.007042938 -0.050902231 0.057668995 -0.008566204 0.009175063 0.011748071 -0.020371018 -0.017071155 -0.003539710 -0.012372540 -0.004981540 -0.001996428 0.019400522 0.015546788 0.005040067 -0.007033423 -0.000054418 0.003063359 -0.034150712 0.017914197 0.022711942 -0.001739413 -0.009098579 0.003309159 -0.005121392 -0.000665437 0.002152426 -0.003328767 0.007073325 0.003945674 -0.006120863 0.003682182 -0.002035345 0.000651409 -0.002136992 -0.000437533 0.006558446 0.044133436 -0.047402372 0.014383058 -0.007698216 -0.013719548 -0.000399662 -0.000702939 -0.001410948 -0.000056001 -0.000981078 -0.000283504 -0.004517626 0.003254447 0.002120446 -0.004113182 0.001603924 0.003963557 -0.004509776 0.001922433 -0.001575515 0.003341944 0.003331333 0.000666055 -0.002161872 0.002512734 0.000630360 0.004157514 0.006598474 -0.001629016 -0.001930243 0.001924907 0.000703321 -0.004431813 0.001948473 -0.002529785 -0.000808825 -0.003335094 0.003064459 -0.001037304 -0.001886040 0.000553635 0.061281309 0.015702524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.457727824917 -802.457778646644 -0.000050821727 -802.457778860818 -0.000000214174 -802.457745325648 0.000033535170 -802.457743325383 0.000002000264 -802.457745727399 -0.000002402016 -802.457745706029 0.000000021370 -802.457745758255 -0.000000052226 -802.457745760133 -0.000000001878 -802.457745760297 -0.000000000164 -802.457745760377 -0.000000000080 -802.457745760376 0.000000000000 -802.457745760 12 7.986790672930e+02 -4.115043539546e+03 1.393893965889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.820014 -18.798147 -18.754224 -18.743745 -10.023605 -9.996880 -9.985173 -9.965262 -9.937908 -9.936994 -9.934106 -9.933576 -9.931365 -9.928856 -9.927462 -9.914238 -9.885132 -0.999218 -0.998126 -0.940211 -0.933007 -0.801078 -0.759221 -0.718557 -0.704895 -0.675555 -0.660529 -0.623583 -0.585651 -0.575460 -0.559275 -0.515713 -0.509833 -0.476245 -0.461223 -0.453349 -0.437636 -0.417015 -0.410210 -0.403928 -0.395570 -0.389866 -0.375523 -0.369644 -0.368545 -0.362929 -0.361237 -0.348924 -0.344956 -0.339691 -0.325667 -0.325244 -0.307056 -0.303407 -0.297292 -0.261819 -0.246977 -0.242507 -0.220360 -0.207197 -0.193375 -0.103353 -0.089269 -0.036975 -0.012293 0.010585 0.033389 0.039015 0.069603 0.079816 0.082567 0.099904 0.106343 0.113512 0.128933 0.137245 0.144440 0.150218 0.157231 0.166975 0.175634 0.178166 0.184165 0.189112 0.200696 0.214322 0.219570 0.228158 0.231815 0.235242 0.245094 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15.956016 15.956732 15.958768 15.954311 15.954421 15.954238 15.954400 15.953833 15.953322 15.956122 15.952250 15.954444 2.579368 2.456382 2.620109 2.722861 1.551952 1.618850 1.668998 1.658946 1.715029 1.497801 1.735859 1.498939 1.685145 1.537772 1.471483 1.749238 1.695861 1.365020 1.203033 1.516183 1.456653 1.416160 1.327501 1.157975 1.752371 1.424032 1.196466 1.442205 1.597878 1.721785 1.564057 1.953539 1.750078 1.566309 1.483815 1.770038 1.659776 2.090435 1.492960 2.194368 1.524162 2.401647 1.607931 2.357513 1.749907 1.717470 1.761281 1.863533 1.495634 1.966526 1.861875 1.482147 1.389031 1.224304 1.761227 1.462770 1.184189 1.610820 1.526899 1.466721 1.509025 1.990191 1.449912 1.742363 1.405914 1.260787 1.164040 1.641034 1.519130 1.373590 1.370372 1.493552 1.801833 1.399480 1.324208 1.794180 1.319638 1.489869 1.395817 1.445394 1.733842 1.378953 1.465721 1.481754 1.937973 1.750716 1.712381 1.902586 1.767205 1.589640 1.945643 2.166497 1.792704 1.819664 1.913773 2.237498 2.223251 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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 1.13248 0.85920 0.96040 0.89076 0.98441 1.14251 1.26510 0.17205 0.35178 0.46155 1.13253 0.85913 0.97617 0.87106 1.15437 1.19213 1.02865 0.30614 0.33985 0.36653 1.13231 0.85942 0.94856 0.90266 1.04421 1.11597 1.29469 0.29694 0.31714 0.51600 1.13256 0.85913 0.97823 0.87226 1.20857 1.13541 1.01541 0.38102 0.27308 0.35389 1.17423 0.81421 0.72350 0.66568 0.85400 0.90970 0.92513 0.09134 0.17240 0.22542 1.17436 0.81397 0.74659 0.44629 0.90195 0.87801 0.80952 -0.07544 -0.07207 0.20110 1.17443 0.81419 0.74799 0.62328 0.85645 0.76157 0.96285 0.09317 0.06929 0.19827 1.17442 0.81385 0.75243 0.60380 0.91218 0.93189 0.75088 0.02266 0.17999 0.22398 1.17433 0.81391 0.75243 0.42232 0.89650 0.91655 0.80010 -0.10432 -0.38033 0.19562 1.17461 0.81383 0.80069 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AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000230859 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25595.inp" -scrdir="/scratch/" chk=000230859-Freq.chk nprocshared=4 mem=3GB #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 000230859 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000042 0.045379 0.010419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.0127659988 194 456 194 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 29 29 29 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 0 220.1366999999999 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315617 0.000000 8.554543 6.624075 0.000000 6.139187 3.824724 4.213845 0.000000 2.414929 3.658498 8.240574 6.972422 0.000000 2.368131 2.501076 6.821868 5.490866 1.526026 0.000000 1.490805 3.558537 9.138784 7.284533 1.547043 2.407850 0.000000 3.706257 3.207578 5.723895 5.206106 2.547517 1.374892 3.706608 0.000000 4.706316 3.464199 4.259081 4.209399 3.986536 2.628698 5.004213 1.469700 0.000000 1.424855 1.246989 7.144432 4.903661 2.434433 1.493489 2.385307 2.597827 3.372338 0.000000 4.847024 2.995373 3.725245 2.792739 4.809860 3.299235 5.530726 2.585273 1.423262 3.428122 0.000000 6.202875 4.190200 2.441958 2.399880 6.210791 4.708894 6.936099 3.874621 2.489203 4.793293 1.418959 0.000000 6.030184 4.890710 3.721856 5.043999 4.951000 3.807079 6.134747 2.458295 1.430546 4.752596 2.438937 2.841118 0.000000 7.236365 5.419852 1.402092 3.707499 6.839392 5.430007 7.761966 4.322383 2.857036 5.828613 2.443484 1.426322 2.441339 0.000000 7.158446 5.701609 2.444677 4.855110 6.301070 5.061161 7.413006 3.767248 2.469570 5.807905 2.818211 2.468342 1.400323 1.418072 0.000000 6.701512 4.455718 2.983259 1.264454 7.182406 5.658610 7.678858 5.083311 3.837113 5.365052 2.499010 1.516342 4.354755 2.609971 3.893159 0.000000 8.134005 5.890444 2.803631 2.418207 8.624313 7.098476 9.111589 6.442477 5.107310 6.820557 3.880366 2.639271 5.345272 3.138007 4.548095 1.520518 0.000000 2.954489 4.141412 8.627866 7.333380 1.107267 2.172931 2.191755 3.027417 4.424121 3.005577 5.249646 6.631029 5.330425 7.238154 6.674658 7.595336 9.074401 0.000000 3.332579 4.537596 8.450497 7.664042 1.103088 2.207142 2.213120 2.797211 4.240609 3.336531 5.274834 6.616294 4.949610 7.057344 6.335837 7.723795 9.101622 1.786639 0.000000 2.096402 4.320684 10.107554 8.093791 2.236538 3.323481 1.100440 4.621203 5.952077 3.222996 6.466274 7.879067 7.074318 8.728279 8.371692 8.575299 10.035412 2.418130 2.849432 0.000000 2.107373 4.045603 9.394316 7.694183 2.216299 2.958763 1.104841 4.114391 5.354000 2.954847 5.901439 7.260123 6.407547 8.037245 7.663486 8.014034 9.372104 3.078196 2.438474 1.805173 0.000000 4.404951 4.265119 6.150469 6.196273 2.649050 2.073959 4.046979 1.102861 2.139570 3.509368 3.481738 4.624850 2.519387 4.783142 3.919173 5.958305 7.245973 3.007632 2.513848 4.879259 4.398998 0.000000 4.147463 2.045614 4.592859 2.410728 4.609022 3.102354 5.068893 2.863247 2.190718 2.763953 1.095346 2.155005 3.442575 3.424218 3.913223 2.631966 4.117181 5.048860 5.256763 5.951971 5.491288 3.916411 0.000000 6.324496 5.548580 4.600456 6.114285 4.848622 3.991501 6.168276 2.636939 2.188897 5.182428 3.437091 3.937990 1.096914 3.430538 2.158420 5.451544 6.419639 5.179947 4.634395 7.062205 6.404777 2.215192 4.358901 0.000000 8.146428 6.781013 2.683246 5.831969 7.103318 5.971152 8.291981 4.627725 3.461913 6.826396 3.916186 3.461625 2.169432 2.183854 1.098009 4.788534 5.214232 7.446374 7.017872 9.241358 8.507350 4.573514 5.011139 2.483865 0.000000 8.852285 6.613678 2.472759 3.081954 9.160917 7.645988 9.778790 6.873976 5.477277 7.493822 4.361360 3.013033 5.517742 3.159033 4.549841 2.167565 1.104778 9.519447 9.621114 10.681595 10.106674 7.589992 4.733494 6.555253 5.064643 0.000000 8.399476 6.259438 2.608941 3.214343 8.787974 7.279670 9.283983 6.549735 5.193053 7.098001 4.115513 2.865954 5.272812 3.068120 4.389371 2.184249 1.103955 9.337608 9.152437 10.268624 9.426535 7.285864 4.488285 6.297523 4.950055 1.765218 0.000000 8.429979 6.149068 3.890459 2.514594 9.193193 7.675517 9.530007 7.174967 5.928525 7.198528 4.603922 3.528748 6.320684 4.208186 5.611009 2.141951 1.101235 9.648733 9.746784 10.416591 9.787691 8.055859 4.608988 7.407714 6.309087 1.803436 1.812410 0.000000 9.204188 7.391160 0.990420 5.187729 8.667859 7.321539 9.667241 6.121728 4.699956 7.801833 4.423547 3.273011 3.875340 1.981021 2.481899 3.965420 3.741490 9.035829 8.774326 10.639599 9.900769 6.387500 5.378886 4.574938 2.288464 3.310551 3.439013 4.808908 0.000000 C13H12O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,13,15,5,7,8,11,16,9,6,12,14,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s11;s9;s3s12;s13s14;s4s12;s16;s5;s5;s7;s7;s8;s11;s13;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9323576 0.2491509 0.1990734 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= 8001 NPrTT= 41434 LenC2= 7078 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.54D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.125414062793 -801.549514545543 0.575899517250 -802.077801745719 -0.528287200176 -801.406437436545 0.671364309174 -802.446876043885 -1.040438607340 -802.447006987114 -0.000130943229 -802.456708027794 -0.009701040680 -802.457651487091 -0.000943459298 -802.457713627037 -0.000062139946 -802.457721415872 -0.000007788835 -802.457723922838 -0.000002506966 -802.457683562584 0.000040360254 -802.457678672190 0.000004890394 -802.457684257179 -0.000005584989 -802.457684368422 -0.000000111243 -802.457684400306 -0.000000031884 -802.457684411553 -0.000000011247 -802.457684412135 -0.000000000583 -802.457684412208 -0.000000000073 -802.457684412227 -0.000000000018 -802.457684412 20 7.986793821445e+02 -4.115044222778e+03 1.393894390222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 8.34D+02 2.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.42D+02 3.49D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 9.27D-01 1.06D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 5.06D-04 2.28D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.03D-08 2.86D-05. 12 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 7.23D-12 3.22D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.83D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.371 -8.359 167.207 -3.323 1.913 75.778 528.085 -52.098 365.783 -11.472 15.372 120.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.300S 2017-12-14T14:04:19.000+01:00 -18.82000 -18.79816 -18.75423 -18.74374 -10.02361 -9.99687 -9.98517 -9.96527 -9.93789 -9.93698 -9.93409 -9.93357 -9.93136 -9.92884 -9.92746 -9.91423 -9.88513 -0.99921 -0.99813 -0.94021 -0.93301 -0.80107 -0.75922 -0.71855 -0.70489 -0.67556 -0.66052 -0.62358 -0.58565 -0.57546 -0.55927 -0.51571 -0.50983 -0.47625 -0.46122 -0.45335 -0.43763 -0.41701 -0.41021 -0.40393 -0.39556 -0.38986 -0.37552 -0.36964 -0.36855 -0.36293 -0.36124 -0.34892 -0.34495 -0.33969 -0.32566 -0.32524 -0.30705 -0.30340 -0.29729 -0.26181 -0.24698 -0.24250 -0.22036 -0.20719 -0.19337 -0.10335 -0.08926 -0.03697 -0.01229 0.01059 0.03339 0.03903 0.06961 0.07983 0.08256 0.09991 0.10635 0.11351 0.12894 0.13724 0.14445 0.15022 0.15723 0.16698 0.17564 0.17818 0.18418 0.18911 0.20070 0.21434 0.21960 0.22820 0.23182 0.23524 0.24511 0.25159 0.25679 0.25992 0.26736 0.27106 0.27904 0.28671 0.29907 0.29975 0.30708 0.31157 0.32019 0.32953 0.33619 0.34158 0.34814 0.36178 0.36686 0.37378 0.38083 0.38471 0.39390 0.40262 0.40642 0.41388 0.41768 0.43136 0.45648 0.46647 0.47247 0.48920 0.49439 0.50283 0.51138 0.52226 0.53529 0.55925 0.57978 0.59131 0.60411 0.60965 0.63828 0.66829 0.69327 0.70957 0.72666 0.74610 0.75839 0.76739 0.78710 0.79655 0.82095 0.82612 0.83790 0.85066 0.86851 0.90783 0.90829 0.92366 0.93505 0.94257 0.95599 0.98035 0.98682 1.03303 1.04122 1.05229 1.06155 1.07375 1.10124 1.10637 1.11358 1.13055 1.14939 1.16108 1.18076 1.22011 1.32536 1.32866 1.36114 1.40843 1.45185 1.66231 1.67883 1.71315 1.80081 22.26394 22.44322 22.50027 22.51717 22.53153 22.56949 22.59188 22.62886 22.63673 22.66751 22.71354 22.75635 22.78469 41.49715 41.50212 41.54555 41.57345 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 O O O O 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 -0.220205 -0.226569 -0.427912 -0.209558 -0.555644 0.175873 -0.301493 -0.366066 0.512991 0.154477 -0.498218 0.160162 -0.412654 0.184527 -0.414909 0.121607 -0.741049 0.248776 0.240075 0.231895 0.226270 0.209660 0.362252 0.229727 0.219803 0.250687 0.235288 0.244438 0.365768 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 O O O C C C C C C C C C C C C C -0.220205 -0.226569 -0.062143 -0.209558 -0.066793 0.175873 0.156672 -0.156407 0.512991 0.154477 -0.135966 0.160162 -0.182927 0.184527 -0.195106 0.121607 -0.010636 0.00000 -1.61922715e-01 3.65019658e+00 4.06306471e-01 2.74371329e+02 -8.35854069e+00 1.67207057e+02 -3.32322253e+00 1.91349538e+00 7.57781644e+01 -9.7121 -7.2023 -3.2152 -0.0008 0.0001 0.0007 21.2746 35.3942 48.6427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1630 35.3642 48.6415 86.0244 95.6964 139.9470 168.3055 172.0719 188.9718 217.9075 252.6898 278.5878 336.0970 339.6688 358.5583 396.8256 407.7077 428.7723 469.0163 529.6078 535.6744 548.7477 578.1364 625.0553 650.8263 661.9147 687.9106 720.6870 734.3201 751.4991 796.3573 806.3162 842.1223 897.6768 912.8448 935.8983 953.9703 981.8241 990.2270 1002.8936 1015.1423 1034.4045 1056.1102 1058.8413 1115.2101 1156.7444 1167.9252 1177.3081 1190.5493 1214.2328 1243.5446 1257.9129 1283.2022 1302.3290 1337.6342 1372.1265 1378.5462 1401.7438 1427.1678 1433.2278 1448.0549 1456.3317 1485.1331 1486.7059 1572.7969 1585.1338 1614.1018 1645.1632 1667.3243 2989.1336 2996.3293 3019.0492 3059.3740 3067.2702 3084.5476 3108.1625 3108.8667 3124.2012 3135.2551 3139.2988 3561.8058 6.0312 4.0593 4.9786 7.2118 3.8764 3.8811 3.5748 1.1327 5.3586 3.9050 4.7406 5.2585 4.1689 3.9734 6.7290 1.5207 2.1307 3.0764 7.5076 3.7149 5.4159 3.4517 4.3437 3.0175 4.6058 4.1012 6.0889 6.3550 6.6277 3.7769 6.1022 1.4850 1.7205 5.0101 1.4019 3.2027 1.5196 2.0263 4.1660 1.5014 3.6153 1.7294 1.6861 2.7123 1.7870 2.7007 1.2503 1.2300 1.4296 1.9959 3.8009 2.4959 1.4002 1.3609 1.3167 1.5495 1.8987 5.1520 1.5178 1.2770 1.0600 1.0886 2.5446 1.0987 6.8279 6.2219 7.6847 8.3505 10.1237 1.0647 1.0357 1.0640 1.0875 1.0964 1.0957 1.1057 1.0874 1.1023 1.0964 1.0942 1.0658 0.0016 0.0030 0.0069 0.0314 0.0209 0.0448 0.0597 0.0198 0.1127 0.1092 0.1783 0.2405 0.2775 0.2701 0.5097 0.1411 0.2087 0.3332 0.9730 0.6139 0.9156 0.6124 0.8554 0.6946 1.1494 1.0587 1.6977 1.9447 2.1056 1.2567 2.2801 0.5688 0.7189 2.3787 0.6883 1.6528 0.8148 1.1508 2.4068 0.8897 2.1951 1.0903 1.1080 1.7917 1.3095 2.1291 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