Gaussian 09 GINC-KIMIK2021 CBGUSER 000238488 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12124.inp" -scrdir="/scratch/" chk=000238488.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 000238488 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 27 14 28 13 14 7 9 10 15 8 11 12 16 8 13 17 14 18 11 19 20 12 21 22 23 24 25 26 1.3772 0.9948 1.3772 0.9948 1.2087 1.2087 1.5553 1.5433 1.5431 1.1139 1.5553 1.5431 1.5433 1.1139 1.5476 1.51 1.1278 1.51 1.1278 1.541 1.1052 1.1049 1.541 1.1049 1.1049 1.1049 1.1049 1.1052 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 7 7 7 9 9 10 8 8 8 11 11 12 5 5 5 8 8 13 6 6 6 7 7 14 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 9 9 23 6 6 6 10 10 25 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 9 10 15 10 15 15 11 12 16 12 16 16 8 13 17 13 17 17 7 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 7 7 4 8 8 112.6356 112.6345 107.8843 109.846 109.0971 109.418 110.3201 110.2382 109.8457 107.8854 109.0967 109.4172 110.2379 110.3209 109.5949 110.8041 108.2198 110.6047 109.9737 107.5911 109.5952 110.8081 108.2188 110.6046 109.9722 107.5892 109.8945 110.3395 109.6931 110.4696 110.4418 105.9357 110.0252 109.7049 110.3946 110.3829 110.4242 105.8336 110.0252 109.7044 110.3947 110.383 110.4252 105.8329 109.8945 110.3398 109.6928 110.4692 110.4421 105.9357 119.502 110.0368 130.459 119.5008 110.0395 130.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 27 27 28 28 9 9 9 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 9 9 9 15 15 15 11 11 11 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 11 11 11 16 16 16 5 5 5 13 13 13 17 17 17 5 5 8 8 17 17 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 7 4 8 8 13 17 8 13 17 8 13 17 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 7 14 18 7 14 18 7 14 18 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 6 14 18 6 14 18 6 14 18 1 3 1 3 1 3 2 4 2 4 2 4 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 0.4785 -179.0395 0.4747 -179.0298 -63.649 174.0165 56.2784 55.5512 -66.7833 175.4786 176.4916 54.1572 -63.5809 59.4514 -62.6071 -178.9463 -60.0204 177.9211 61.5818 178.5355 56.477 -59.8622 -60.0553 178.3238 62.0697 58.2004 -63.4205 -179.6745 179.694 58.0731 -58.181 55.5514 -66.7859 175.4766 -63.6484 174.0143 56.2768 176.4909 54.1537 -63.5839 -60.0547 178.3247 62.0716 58.2017 -63.4189 -179.6719 179.6955 58.0749 -58.1781 59.45 -62.6083 -178.9475 -60.0217 177.92 61.5808 178.5346 56.4763 -59.8629 5.6776 128.1361 -113.1697 128.1308 -109.4107 9.2835 -113.1716 9.2868 127.9811 -63.7044 116.847 174.5516 -4.897 54.4169 -125.0318 -63.6372 116.9296 174.6157 -4.8175 54.484 -124.9492 1.5648 122.7802 -120.5434 123.546 -115.2387 1.4377 -119.589 1.6263 118.3027 1.5663 123.5476 -119.5874 122.7822 -115.2365 1.6285 -120.5412 1.4401 118.3051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6034 LenP2D= 21099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00378 0.00514 0.00522 0.00634 0.01833 0.01944 0.01979 0.01989 0.02284 0.03025 0.03113 0.03763 0.03890 0.04050 0.04213 0.04268 0.04500 0.04573 0.04661 0.04755 0.04953 0.05006 0.05013 0.05309 0.05526 0.05629 0.07045 0.07390 0.07776 0.07806 0.07811 0.07885 0.08133 0.08333 0.08510 0.08966 0.10594 0.11208 0.12644 0.15278 0.16000 0.16005 0.16817 0.18644 0.22845 0.24219 0.24495 0.24942 0.24998 0.25028 0.26021 0.26113 0.26602 0.26819 0.28273 0.28518 0.29900 0.30788 0.31100 0.31350 0.32009 0.32197 0.32689 0.33113 0.33126 0.33144 0.33145 0.33146 0.33152 0.33153 0.34561 0.47194 0.48613 0.48978 0.49611 0.82517 1.00591 RFO step: Lambda=-2.76208087D-07. 1 2 0.00109837 0.00000066 0.00000706 0.00000704 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.65055 1.88163 2.65060 1.88162 2.36734 2.36735 2.96624 2.93088 2.93061 2.08829 2.96633 2.93051 2.93081 2.08830 2.94108 2.86701 2.09180 2.86694 2.09178 2.95952 2.08959 2.09092 2.95978 2.08982 2.08997 2.08979 2.08995 2.08958 2.09091 1.90386 1.90386 1.88167 1.91830 1.89853 1.91173 1.92224 1.93069 1.91847 1.88139 1.89854 1.91186 1.93073 1.92217 1.91139 1.93554 1.87900 1.94876 1.91789 1.86958 1.91156 1.93509 1.87878 1.94903 1.91797 1.86971 1.91727 1.91665 1.89811 1.93161 1.93267 1.86667 1.91319 1.90068 1.92360 1.93252 1.93175 1.86138 1.91316 1.90086 1.92349 1.93257 1.93164 1.86142 1.91714 1.91660 1.89822 1.93167 1.93254 1.86681 2.11904 1.93766 2.22628 2.11903 1.93765 2.22629 0.00481 3.12627 0.00473 3.12590 -1.15069 2.97405 0.93400 0.93208 -1.22637 3.01676 3.04828 0.88984 -1.15021 0.99702 -1.13126 3.11476 -1.08992 3.06499 1.02782 3.06611 0.93783 -1.09934 -1.08497 3.08156 1.04535 0.97932 -1.13733 3.10964 3.10140 0.98475 -1.05146 0.93190 -1.22670 3.01665 -1.15095 2.97363 0.93380 3.04827 0.88966 -1.15017 -1.08476 3.08162 1.04533 0.97937 -1.13743 3.10945 3.10146 0.98467 -1.05163 0.99716 -1.13110 3.11472 -1.08990 3.06504 1.02767 3.06605 0.93780 -1.09957 0.16609 2.31648 -1.89438 2.31675 -1.81605 0.25627 -1.89450 0.25589 2.32821 -1.24224 1.87768 2.90407 -0.25920 0.80358 -2.35968 -1.24312 1.87649 2.90310 -0.26048 0.80228 -2.36129 0.09206 2.18964 -2.03315 2.21140 -1.97421 0.08619 -2.00482 0.09276 2.15316 0.09196 2.21121 -2.00489 2.18931 -1.97463 0.09246 -2.03348 0.08576 2.15286 0.00014 0.00003 0.00014 0.00003 -0.00008 -0.00008 -0.00009 -0.00003 0.00006 -0.00002 -0.00010 0.00006 -0.00002 -0.00002 -0.00002 0.00012 -0.00001 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00026 0.00001 0.00026 0.00001 0.00001 0.00001 -0.00015 -0.00003 0.00012 -0.00006 -0.00015 0.00012 -0.00002 -0.00006 0.00003 0.00055 -0.00010 0.00055 -0.00010 0.00001 0.00003 0.00004 0.00000 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 -0.00008 -0.00008 0.00004 -0.00003 -0.00005 -0.00003 0.00004 0.00003 -0.00003 0.00005 -0.00005 -0.00004 0.00003 0.00004 0.00002 0.00018 0.00020 -0.00022 0.00012 -0.00030 0.00002 0.00019 0.00020 -0.00022 0.00011 -0.00030 0.00002 0.00004 -0.00022 0.00001 -0.00002 0.00017 -0.00005 -0.00002 -0.00010 0.00001 0.00006 0.00009 -0.00005 -0.00002 -0.00009 0.00002 0.00006 0.00009 0.00002 0.00004 -0.00023 0.00002 -0.00002 0.00017 0.00007 -0.00001 -0.00006 0.00006 -0.00001 -0.00007 0.00016 0.00000 0.00033 -0.00018 0.00033 0.00047 0.00061 0.00031 0.00044 0.00058 0.00029 0.00042 0.00056 0.00018 0.00012 0.00003 0.00021 0.00015 0.00005 0.00017 0.00011 0.00001 0.00021 0.00024 0.00019 0.00023 0.00025 0.00021 0.00028 0.00031 0.00026 0.00031 0.00044 0.00057 0.00034 0.00047 0.00061 0.00029 0.00042 0.00055 0.00022 0.00025 0.00021 0.00025 0.00027 0.00024 0.00029 0.00032 0.00028 0.00016 0.00010 0.00000 0.00019 0.00012 0.00003 0.00015 0.00009 -0.00001 -0.00051 -0.00040 -0.00083 -0.00041 -0.00030 -0.00073 -0.00083 -0.00072 -0.00116 0.00113 0.00095 0.00113 0.00095 0.00129 0.00111 0.00145 0.00090 0.00144 0.00090 0.00161 0.00107 -0.00037 -0.00042 -0.00027 -0.00030 -0.00035 -0.00020 -0.00009 -0.00015 0.00001 -0.00035 -0.00027 -0.00006 -0.00040 -0.00032 -0.00011 -0.00024 -0.00016 0.00005 0.00015 0.00005 0.00014 0.00005 -0.00018 -0.00018 -0.00030 -0.00004 0.00022 -0.00002 -0.00034 0.00022 -0.00003 -0.00002 -0.00009 0.00012 0.00003 0.00014 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 0.00003 0.00011 -0.00004 -0.00012 0.00008 0.00002 -0.00005 0.00010 -0.00005 0.00008 -0.00011 -0.00005 0.00004 0.00021 -0.00001 -0.00004 -0.00014 -0.00004 0.00008 0.00018 0.00000 -0.00006 -0.00016 -0.00016 0.00008 -0.00010 0.00006 0.00007 0.00006 0.00002 0.00007 -0.00003 -0.00002 -0.00005 0.00000 0.00003 0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00015 0.00010 -0.00012 0.00005 0.00007 0.00006 0.00002 -0.00022 0.00022 0.00001 -0.00023 0.00023 -0.00010 0.00036 -0.00010 0.00049 -0.00116 -0.00114 -0.00112 -0.00123 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0.00003 -0.00010 -0.00010 -0.00002 0.00001 0.00005 -0.00007 -0.00008 0.00010 0.00000 0.00001 0.00004 -0.00009 0.00011 -0.00007 0.00000 0.00021 0.00040 -0.00024 0.00007 -0.00043 0.00001 0.00026 0.00038 -0.00022 0.00005 -0.00046 -0.00011 0.00011 -0.00033 0.00007 0.00004 0.00023 0.00000 0.00004 -0.00013 -0.00001 0.00000 0.00010 0.00001 0.00001 -0.00011 -0.00001 0.00000 0.00009 -0.00011 0.00013 -0.00036 0.00007 0.00004 0.00023 0.00008 -0.00023 0.00016 0.00007 -0.00024 0.00017 0.00007 0.00036 0.00023 0.00032 -0.00084 -0.00068 -0.00051 -0.00092 -0.00076 -0.00060 -0.00076 -0.00060 -0.00044 -0.00062 -0.00070 -0.00085 -0.00058 -0.00066 -0.00081 -0.00061 -0.00069 -0.00084 -0.00040 -0.00042 -0.00049 -0.00046 -0.00048 -0.00054 -0.00054 -0.00055 -0.00062 -0.00092 -0.00082 -0.00063 -0.00082 -0.00072 -0.00053 -0.00077 -0.00066 -0.00048 -0.00039 -0.00040 -0.00045 -0.00044 -0.00045 -0.00050 -0.00051 -0.00052 -0.00057 -0.00065 -0.00075 -0.00089 -0.00060 -0.00070 -0.00084 -0.00063 -0.00073 -0.00087 0.00125 0.00143 0.00075 0.00135 0.00154 0.00086 0.00071 0.00090 0.00021 0.00077 0.00108 0.00079 0.00110 0.00111 0.00142 0.00147 0.00156 0.00143 0.00152 0.00180 0.00189 0.00097 0.00099 0.00110 0.00108 0.00110 0.00120 0.00143 0.00145 0.00156 0.00100 0.00114 0.00149 0.00105 0.00119 0.00154 0.00117 0.00131 0.00165 2.65096 1.88169 2.65100 1.88168 2.36717 2.36718 2.96578 2.93081 2.93096 2.08822 2.96585 2.93084 2.93075 2.08822 2.94102 2.86768 2.09173 2.86762 2.09172 2.95954 2.08960 2.09095 2.95980 2.08982 2.09000 2.08980 2.08999 2.08958 2.09095 1.90375 1.90375 1.88165 1.91830 1.89859 1.91166 1.92217 1.93079 1.91847 1.88139 1.89859 1.91177 1.93083 1.92210 1.91139 1.93575 1.87940 1.94852 1.91797 1.86915 1.91157 1.93535 1.87916 1.94880 1.91802 1.86925 1.91715 1.91676 1.89777 1.93167 1.93272 1.86690 1.91319 1.90072 1.92347 1.93251 1.93175 1.86148 1.91317 1.90087 1.92338 1.93256 1.93165 1.86151 1.91703 1.91674 1.89786 1.93174 1.93258 1.86703 2.11912 1.93743 2.22644 2.11910 1.93741 2.22646 0.00488 3.12663 0.00496 3.12622 -1.15153 2.97337 0.93349 0.93115 -1.22713 3.01617 3.04752 0.88923 -1.15065 0.99640 -1.13196 3.11392 -1.09050 3.06433 1.02702 3.06550 0.93714 -1.10017 -1.08538 3.08115 1.04486 0.97886 -1.13780 3.10909 3.10087 0.98420 -1.05208 0.93098 -1.22752 3.01602 -1.15177 2.97291 0.93327 3.04750 0.88900 -1.15065 -1.08516 3.08122 1.04487 0.97892 -1.13788 3.10895 3.10095 0.98414 -1.05221 0.99651 -1.13184 3.11383 -1.09049 3.06434 1.02683 3.06542 0.93707 -1.10044 0.16734 2.31791 -1.89363 2.31810 -1.81451 0.25713 -1.89379 0.25678 2.32842 -1.24148 1.87876 2.90485 -0.25810 0.80470 -2.35825 -1.24165 1.87806 2.90453 -0.25895 0.80408 -2.35940 0.09303 2.19063 -2.03205 2.21248 -1.97311 0.08740 -2.00338 0.09421 2.15472 0.09296 2.21235 -2.00339 2.19036 -1.97344 0.09400 -2.03232 0.08707 2.15451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.005218 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.334320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 27 14 28 13 14 7 9 10 15 8 11 12 16 8 13 17 14 18 11 19 20 12 21 22 23 24 25 26 1.4026 0.9957 1.4026 0.9957 1.2527 1.2527 1.5697 1.551 1.5508 1.1051 1.5697 1.5508 1.5509 1.1051 1.5564 1.5172 1.1069 1.5171 1.1069 1.5661 1.1058 1.1065 1.5663 1.1059 1.106 1.1059 1.106 1.1058 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 7 7 7 9 9 10 8 8 8 11 11 12 5 5 5 8 8 13 6 6 6 7 7 14 5 5 5 11 11 19 5 5 5 12 12 21 6 6 6 9 9 23 6 6 6 10 10 25 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 9 10 15 10 15 15 11 12 16 12 16 16 8 13 17 13 17 17 7 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 7 7 4 8 8 109.083 109.0829 107.8117 109.9104 108.7779 109.5339 110.1364 110.6204 109.9203 107.7955 108.7785 109.5412 110.6225 110.1322 109.5145 110.8985 107.6587 111.6555 109.8872 107.119 109.5246 110.8724 107.6462 111.6711 109.8914 107.1266 109.8513 109.8157 108.7534 110.6729 110.7341 106.9525 109.6176 108.9012 110.2144 110.7252 110.6811 106.6495 109.6159 108.9111 110.2078 110.7279 110.6749 106.6516 109.844 109.8133 108.7598 110.6768 110.7263 106.9601 121.412 111.0198 127.5566 121.4116 111.0192 127.5572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 27 27 28 28 9 9 9 10 10 10 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 9 9 9 15 15 15 11 11 11 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 11 11 11 16 16 16 5 5 5 13 13 13 17 17 17 5 5 8 8 17 17 6 6 7 7 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 7 4 8 8 13 17 8 13 17 8 13 17 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 7 14 18 7 14 18 7 14 18 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 6 14 18 6 14 18 6 14 18 1 3 1 3 1 3 2 4 2 4 2 4 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 0.2756 179.1223 0.271 179.1012 -65.9298 170.4004 53.5141 53.404 -70.2658 172.8479 174.6537 50.9838 -65.9025 57.1251 -64.8163 178.4626 -62.4477 175.6109 58.8899 175.6752 53.7338 -62.9873 -62.1643 176.5606 59.8939 56.1109 -65.1642 178.1691 177.6973 56.4223 -60.2444 53.3941 -70.2849 172.8414 -65.9446 170.3765 53.5027 174.6529 50.9739 -65.8998 -62.1523 176.5641 59.8928 56.1135 -65.1701 178.1586 177.7008 56.4172 -60.2541 57.1329 -64.807 178.4604 -62.4464 175.6136 58.8811 175.6717 53.7318 -63.0007 9.5164 132.7245 -108.5402 132.7399 -104.0519 14.6833 -108.5469 14.6612 133.3965 -71.1753 107.583 166.3907 -14.8509 46.042 -135.1997 -71.2253 107.5152 166.3353 -14.9242 45.9673 -135.2921 5.2747 125.4569 -116.4907 126.7039 -113.1139 4.9385 -114.8675 5.3147 123.3671 5.2689 126.6928 -114.8715 125.4382 -113.1379 5.2978 -116.5099 4.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.768460 0.000000 2.235429 4.647664 0.000000 4.646402 2.235422 4.368606 0.000000 2.923022 4.766965 3.503044 4.076968 0.000000 4.767207 2.922464 4.076618 3.503577 2.594876 0.000000 2.366869 3.726675 2.471779 2.889406 1.555342 2.535464 0.000000 3.726597 2.366907 2.889497 2.471759 2.535465 1.555335 1.547584 0.000000 4.267511 4.691681 4.832596 3.977871 1.543315 2.526737 2.505036 2.979212 0.000000 3.670498 5.152379 3.614987 5.085227 1.543113 2.524882 2.535724 2.930711 2.519229 0.000000 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1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13230 0.85943 0.94958 0.87759 1.04387 1.21573 1.20830 0.25551 0.45167 0.42313 1.13230 0.85943 0.94958 0.87760 1.04130 1.21824 1.20837 0.25252 0.45460 0.42323 1.13244 0.85923 0.97325 0.83033 1.25370 1.06311 1.09731 0.42252 0.32900 0.24352 1.13244 0.85923 0.97326 0.83033 1.25607 1.06082 1.09723 0.42279 0.32863 0.24361 1.17433 0.81407 0.72161 0.60279 0.90047 0.82580 0.88395 0.12465 0.01234 0.06102 1.17433 0.81407 0.72160 0.60281 0.90084 0.82545 0.88394 0.12499 0.01198 0.06103 1.17425 0.81400 0.71910 0.63091 0.85570 0.88132 0.91419 0.04565 0.05546 0.14238 1.17425 0.81400 0.71909 0.63094 0.85503 0.88201 0.91417 0.04549 0.05567 0.14237 1.17427 0.81420 0.72207 0.62749 0.85873 0.91245 0.89551 0.07946 0.22183 0.17980 1.17426 0.81421 0.72121 0.62828 0.88811 0.91430 0.86771 0.17877 0.20890 0.09054 1.17426 0.81421 0.72121 0.62827 0.88824 0.91415 0.86772 0.17939 0.20823 0.09055 1.17427 0.81420 0.72206 0.62751 0.85821 0.91298 0.89552 0.07823 0.22307 0.17980 1.17460 0.81378 0.81077 0.22254 0.84685 0.79234 0.82013 0.12240 0.18236 0.10534 1.17460 0.81378 0.81077 0.22253 0.84909 0.79017 0.82005 0.12196 0.18273 0.10543 0.51256 0.23516 0.51256 0.23512 0.49746 0.19436 0.49745 0.19437 0.51638 0.24969 0.51654 0.26805 0.51644 0.26917 0.51783 0.24512 0.51644 0.26918 0.51783 0.24514 0.51637 0.24968 0.51654 0.26806 0.47182 0.15062 0.47181 0.15062 -0.0117 1.8904 0.0003 1.8904 -71.7558 -81.4028 -89.4876 0.0626 -3.9671 -0.0223 9.1263 -0.5208 -8.6055 0.0626 -3.9671 -0.0223 0.8064 -8.3616 -0.0254 -0.4040 -36.4680 -0.1753 -0.0170 9.1451 0.1717 14.6176 -1055.8545 -1124.1845 -549.3418 -0.1708 -18.1174 0.6718 -0.6297 20.9523 0.1951 -342.7794 -361.7958 -308.7048 0.3354 -36.1380 -0.3624 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 0 184.10459999999995 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717010 0.000000 2.316949 4.582130 0.000000 4.583928 2.316970 4.458896 0.000000 3.046778 4.882273 3.476487 4.112248 0.000000 4.882326 3.046822 4.112429 3.475610 2.616842 0.000000 2.407417 3.770959 2.487600 2.907915 1.569666 2.553275 0.000000 3.770925 2.407394 2.907421 2.487570 2.553075 1.569716 1.556351 0.000000 4.337191 4.918366 4.835048 4.017062 1.550955 2.547195 2.521641 3.023141 0.000000 3.883941 5.216525 3.565521 5.103635 1.550814 2.551014 2.554770 2.929153 2.533563 0.000000 5.216899 3.884529 5.103974 3.564553 2.551041 1.550757 2.929487 2.554919 1.566108 3.013489 0.000000 4.918038 4.336737 4.017612 4.834379 2.547385 1.550918 3.023210 2.521392 2.940007 1.566250 2.533600 0.000000 1.402609 4.532272 1.252744 3.852095 2.542558 3.739349 1.517159 2.542972 3.872992 3.115058 4.388511 3.820018 0.000000 4.532907 1.402635 3.851243 1.252747 3.739210 2.542166 2.543172 1.517117 3.819947 4.388157 3.114962 3.872488 3.479213 0.000000 2.674539 5.828928 3.751725 4.787057 1.105077 3.721764 2.191298 3.504606 2.192422 2.198479 3.515915 3.517971 2.705635 4.599645 0.000000 5.828938 2.674506 4.786920 3.750557 3.721765 1.105081 3.504763 2.191353 3.517802 3.515903 2.198458 2.192338 4.599641 2.705074 4.826579 0.000000 2.532717 3.923990 3.223463 2.387196 2.177912 3.208016 1.106935 2.195361 2.665422 3.494712 3.175230 3.961633 2.125032 2.539179 2.533570 4.084543 0.000000 3.923883 2.532292 2.386662 3.223886 3.207812 2.177780 2.195405 1.106922 3.961465 3.174694 3.494679 2.664817 2.538979 2.125086 4.084410 2.533413 2.998267 0.000000 4.343746 5.162172 5.231736 3.779531 2.188818 3.338651 2.789451 3.489343 1.105764 3.496443 2.213173 3.974179 4.125688 3.938067 2.490072 4.241291 2.471149 4.519708 0.000000 5.048339 5.901651 5.625138 5.106412 2.175582 3.258623 3.486882 3.998976 1.106468 2.744658 2.214482 3.270199 4.696941 4.881393 2.533303 4.160482 3.697512 4.848515 1.777772 0.000000 4.614444 6.199610 4.559395 6.021841 2.176953 3.334433 3.510924 3.963373 2.799987 1.105885 3.465360 2.214057 4.068017 5.372157 2.499855 4.239690 4.327954 4.261423 3.778812 2.552767 0.000000 3.528215 5.546596 2.944674 5.526515 2.193959 3.273087 2.794143 3.265427 3.500883 1.105963 3.998667 2.213552 2.772332 4.767068 2.544349 4.158021 3.822442 3.183773 4.350167 3.768539 1.773976 0.000000 6.199953 4.615043 6.022362 4.558222 3.334588 2.177019 3.963735 3.511109 2.213954 3.465576 1.105868 2.800242 5.372574 4.067844 4.239792 2.499952 4.261964 4.327928 2.914228 2.351191 3.642324 4.522625 0.000000 5.546973 3.529040 5.526384 2.943299 3.272903 2.193818 3.265568 2.794204 2.213341 3.998538 1.105954 3.500830 4.767192 2.772192 4.157843 2.544289 3.184082 3.822405 2.348646 2.972180 4.522334 4.912014 1.773980 0.000000 5.161566 4.342770 3.779836 5.231001 3.338787 2.188748 3.489230 2.789016 3.974134 2.213343 3.496423 1.105756 3.937869 4.124930 4.241442 2.489919 4.519606 2.470279 4.961882 4.355839 2.914503 2.348953 3.779044 4.350014 0.000000 5.901273 5.048170 5.106978 5.624376 3.258749 2.175630 3.999071 3.486759 3.270172 2.214506 2.744756 1.106464 4.881462 4.696546 4.160546 2.533392 4.848788 3.696992 4.355824 3.283361 2.351136 2.972187 2.553135 3.768652 1.777851 0.000000 0.995715 6.333942 2.384511 5.352722 3.913166 5.657493 3.274077 4.494671 5.282351 4.524459 6.129306 5.566668 1.967729 5.254608 3.502463 6.558662 3.472512 4.442910 5.331871 5.949586 5.230817 3.956768 7.097585 6.485984 5.656352 6.568998 0.000000 6.334399 0.995708 5.351145 2.384529 5.657411 3.912881 4.494809 3.274042 5.566820 6.128891 4.524660 5.281730 5.254263 1.967747 6.558703 3.501937 4.443124 3.472301 5.656822 6.569193 7.097148 6.485675 5.230927 3.957162 5.330805 5.949149 6.949508 0.000000 0.8062756 0.6901437 0.5101635 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6032 LenP2D= 21031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.03D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.163691284472 -689.286531890747 -0.122840606275 -689.425993108234 -0.139461217487 -688.577404078136 0.848589030098 -689.422619195466 -0.845215117330 -689.522792530029 -0.100173334563 -689.524642958285 -0.001850428256 -689.524697284014 -0.000054325729 -689.524704577419 -0.000007293406 -689.524777998514 -0.000073421095 -689.524778365032 -0.000000366518 -689.524778269389 0.000000095643 -689.524778416541 -0.000000147152 -689.524778428739 -0.000000012198 -689.524778428917 -0.000000000178 -689.524778428931 -0.000000000014 -689.524778428949 -0.000000000019 -689.524778429 17 6.868491380308e+02 -3.585326155574e+03 1.222851058410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60846652e-03 7.43735636e-01 1.34455390e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016362383 0.002941846 0.025534115 0.016348768 0.003175106 -0.025517841 0.002868455 -0.026299491 -0.065176682 -0.002548580 -0.026386559 0.065151646 -0.008294658 0.002964333 0.008536234 0.008291627 0.003065589 -0.008512439 0.003953994 -0.003674047 0.005408928 -0.003952730 -0.003723661 -0.005411753 -0.005526589 0.002408002 0.009176092 -0.010346154 0.002184903 0.001623673 0.010282311 0.002339756 -0.001593705 0.005540503 0.002453648 -0.009238685 0.002116863 0.016978616 0.047168964 -0.002313998 0.016978929 -0.047134867 0.004923586 -0.000458370 -0.003261023 -0.004923312 -0.000523188 0.003261276 -0.004341147 0.003987439 -0.010425746 0.004285278 0.004053798 0.010424024 -0.001325537 -0.001482398 0.000508242 -0.002131872 0.000702024 -0.000453427 -0.000578383 0.000150525 0.002236274 -0.001402269 -0.001026597 0.000542627 0.000576344 0.000155252 -0.002233251 0.001389622 -0.001033831 -0.000547577 0.001354945 -0.001472612 -0.000516855 0.002126299 0.000729940 0.000452603 0.003361061 0.000426811 -0.003297829 -0.003372046 0.000384235 0.003296982 0.065176682 0.014684171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.535342564492 -689.535365371721 -0.000022807229 -689.535363394269 0.000001977452 -689.535365693814 -0.000002299545 -689.535365723062 -0.000000029248 -689.535365732598 -0.000000009536 -689.535365732912 -0.000000000314 -689.535365732928 -0.000000000016 -689.535365732945 -0.000000000017 -689.535365733 9 6.862801361226e+02 -3.563603895835e+03 1.212328784813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.813196 -18.813177 -18.770699 -18.770687 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13237 0.85935 0.95467 0.89106 1.06329 1.20090 1.17908 0.28557 0.43702 0.40863 1.13237 0.85935 0.95467 0.89106 1.06053 1.20374 1.17899 0.28234 0.44033 0.40855 1.13254 0.85915 0.97652 0.85293 1.22791 1.07677 1.07119 0.42617 0.36322 0.24887 1.13254 0.85915 0.97652 0.85292 1.23064 1.07398 1.07125 0.42650 0.36295 0.24884 1.17436 0.81405 0.72260 0.60686 0.90007 0.81880 0.88214 0.13068 0.02179 0.05568 1.17436 0.81405 0.72260 0.60686 0.90046 0.81841 0.88216 0.13099 0.02144 0.05571 1.17427 0.81400 0.72089 0.62990 0.85116 0.87392 0.92241 0.04017 0.05210 0.14159 1.17427 0.81400 0.72089 0.62988 0.85044 0.87461 0.92245 0.03967 0.05247 0.14154 1.17430 0.81420 0.72208 0.63592 0.85037 0.90828 0.89420 0.08226 0.21111 0.17931 1.17429 0.81422 0.72099 0.63714 0.88046 0.91316 0.86331 0.17718 0.20128 0.09332 1.17429 0.81422 0.72100 0.63707 0.88062 0.91306 0.86336 0.17771 0.20074 0.09332 1.17430 0.81420 0.72208 0.63594 0.84981 0.90884 0.89417 0.08113 0.21237 0.17926 1.17470 0.81379 0.81058 0.26186 0.82900 0.77631 0.80962 0.13459 0.18625 0.08698 1.17470 0.81379 0.81058 0.26190 0.83153 0.77374 0.80966 0.13399 0.18691 0.08690 0.51640 0.23789 0.51641 0.23787 0.50600 0.18241 0.50600 0.18239 0.51558 0.25365 0.51552 0.27267 0.51561 0.27593 0.51628 0.24446 0.51562 0.27591 0.51628 0.24443 0.51558 0.25365 0.51552 0.27266 0.47323 0.14871 0.47324 0.14872 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.411936 -0.411940 -0.235282 -0.235303 -0.127041 -0.127035 -0.220408 -0.220214 -0.472040 -0.475350 -0.475368 -0.472105 0.116318 0.116299 0.245708 0.245723 0.311591 0.311609 0.230776 0.211809 0.208458 0.239262 0.208474 0.239293 0.230773 0.211821 0.378062 0.378045 0.00000 -5.26411204e-03 7.37053503e-01 -6.45005782e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0134 1.8734 -0.0002 1.8735 -73.0369 -80.0446 -90.4922 0.0479 -5.1306 -0.0367 8.1543 1.1466 -9.3009 0.0479 -5.1306 -0.0367 0.7541 -12.5211 -0.0230 -0.3509 -35.2654 -0.2236 -0.0487 11.0730 0.2017 14.7285 -1083.4233 -1158.9805 -576.9290 -0.4433 -18.2073 0.9586 -0.7664 37.3538 0.1828 -335.5543 -367.0437 -324.5786 0.3233 -34.2173 -0.2835 0 -689.5353657 7.992E-9 6.775E-5 6.0625093,0.8525042,-6.9150135,0.0356495,-3.8145116,-0.0273198 C01 [X(C10H14O4)] -0.0052641 0.7370535 -0.0000645 @ -0.000077514 0.000009639 0.000103397 0.000078448 0.000012048 -0.000096031 0.000006541 0.000016660 0.000062271 -0.000006867 0.000016005 -0.000059319 0.000029039 -0.000091683 0.000024462 -0.000029391 -0.000099953 -0.000031704 0.000089368 0.000205169 0.000109236 -0.000086505 0.000216529 -0.000102436 -0.000010146 -0.000016777 0.000042930 -0.000000596 0.000045032 -0.000061652 -0.000002083 0.000041827 0.000058674 0.000009111 -0.000020392 -0.000045109 0.000019447 -0.000095905 -0.000262551 -0.000022009 -0.000109908 0.000265054 0.000014050 -0.000000197 -0.000018068 -0.000013846 -0.000006414 0.000017659 -0.000021771 -0.000019677 -0.000022205 0.000018826 -0.000025194 0.000023551 -0.000021200 -0.000003242 0.000002500 -0.000042846 0.000003832 -0.000028913 0.000007126 0.000001680 -0.000021254 0.000010238 -0.000018555 -0.000023514 -0.000004001 0.000001305 0.000014777 -0.000008104 -0.000017974 0.000023240 0.000021021 -0.000006748 -0.000004378 0.000046718 0.000001628 0.000024780 -0.000024326 -0.000016881 -0.000045874 0.000021272 -0.000021853 0.000050476 184.10459999999995 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238488 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12714.inp" -scrdir="/scratch/" chk=000238488-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 000238488 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000671 0.000153 0.077837 0.032387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.749293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.4596007280 168 392 168 53 53 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 28 28 28 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 0 184.10459999999995 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.717010 0.000000 2.316949 4.582129 0.000000 4.583929 2.316970 4.458896 0.000000 3.046779 4.882273 3.476488 4.112249 0.000000 4.882327 3.046822 4.112429 3.475610 2.616843 0.000000 2.407417 3.770959 2.487600 2.907916 1.569666 2.553275 0.000000 3.770925 2.407394 2.907421 2.487571 2.553075 1.569716 1.556351 0.000000 4.337192 4.918366 4.835048 4.017063 1.550954 2.547195 2.521641 3.023141 0.000000 3.883941 5.216524 3.565520 5.103634 1.550814 2.551014 2.554769 2.929152 2.533562 0.000000 5.216899 3.884529 5.103974 3.564554 2.551041 1.550757 2.929487 2.554919 1.566108 3.013488 0.000000 4.918038 4.336738 4.017612 4.834379 2.547385 1.550918 3.023210 2.521392 2.940006 1.566250 2.533599 0.000000 1.402609 4.532272 1.252745 3.852095 2.542558 3.739350 1.517159 2.542972 3.872992 3.115058 4.388511 3.820018 0.000000 4.532907 1.402635 3.851243 1.252747 3.739210 2.542167 2.543173 1.517117 3.819947 4.388157 3.114962 3.872489 3.479213 0.000000 2.674539 5.828929 3.751726 4.787058 1.105077 3.721765 2.191299 3.504607 2.192422 2.198479 3.515915 3.517970 2.705635 4.599646 0.000000 5.828938 2.674506 4.786919 3.750557 3.721766 1.105080 3.504763 2.191352 3.517802 3.515902 2.198459 2.192338 4.599641 2.705074 4.826579 0.000000 2.532718 3.923990 3.223463 2.387196 2.177912 3.208016 1.106936 2.195361 2.665423 3.494712 3.175230 3.961633 2.125032 2.539178 2.533571 4.084542 0.000000 3.923884 2.532292 2.386662 3.223886 3.207812 2.177780 2.195405 1.106922 3.961466 3.174694 3.494679 2.664818 2.538979 2.125086 4.084411 2.533412 2.998267 0.000000 4.343746 5.162172 5.231736 3.779532 2.188818 3.338651 2.789452 3.489342 1.105765 3.496443 2.213173 3.974178 4.125688 3.938067 2.490072 4.241291 2.471149 4.519708 0.000000 5.048339 5.901651 5.625137 5.106412 2.175581 3.258623 3.486881 3.998975 1.106467 2.744657 2.214481 3.270198 4.696940 4.881393 2.533302 4.160482 3.697512 4.848514 1.777772 0.000000 4.614444 6.199610 4.559395 6.021840 2.176952 3.334433 3.510923 3.963373 2.799986 1.105885 3.465359 2.214056 4.068017 5.372157 2.499855 4.239689 4.327954 4.261423 3.778811 2.552766 0.000000 3.528215 5.546596 2.944674 5.526515 2.193959 3.273087 2.794143 3.265426 3.500882 1.105962 3.998666 2.213551 2.772332 4.767069 2.544349 4.158020 3.822442 3.183773 4.350167 3.768538 1.773975 0.000000 6.199954 4.615043 6.022362 4.558222 3.334589 2.177019 3.963736 3.511109 2.213954 3.465575 1.105868 2.800242 5.372574 4.067844 4.239793 2.499952 4.261965 4.327928 2.914228 2.351191 3.642324 4.522625 0.000000 5.546974 3.529040 5.526384 2.943299 3.272904 2.193818 3.265568 2.794204 2.213342 3.998537 1.105955 3.500830 4.767192 2.772191 4.157843 2.544289 3.184082 3.822405 2.348647 2.972180 4.522334 4.912014 1.773981 0.000000 5.161566 4.342770 3.779836 5.231001 3.338788 2.188748 3.489230 2.789016 3.974134 2.213342 3.496423 1.105757 3.937869 4.124930 4.241442 2.489918 4.519606 2.470279 4.961882 4.355839 2.914503 2.348953 3.779044 4.350013 0.000000 5.901273 5.048170 5.106978 5.624376 3.258749 2.175630 3.999071 3.486758 3.270171 2.214506 2.744756 1.106464 4.881462 4.696546 4.160546 2.533392 4.848787 3.696992 4.355823 3.283360 2.351136 2.972187 2.553135 3.768652 1.777851 0.000000 0.995715 6.333942 2.384511 5.352722 3.913166 5.657493 3.274077 4.494671 5.282352 4.524459 6.129306 5.566668 1.967729 5.254608 3.502463 6.558662 3.472512 4.442911 5.331871 5.949586 5.230817 3.956768 7.097586 6.485985 5.656353 6.568998 0.000000 6.334399 0.995709 5.351144 2.384529 5.657412 3.912881 4.494810 3.274042 5.566821 6.128891 4.524661 5.281731 5.254263 1.967747 6.558704 3.501938 4.443124 3.472301 5.656823 6.569193 7.097148 6.485675 5.230927 3.957162 5.330805 5.949149 6.949508 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:9,11,10,12,5,6,7,8,13,14,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:28OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6s9;s6s10;s1s3s7;s2s4s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8062755 0.6901437 0.5101634 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= 6328 NPrTT= 32214 LenC2= 6032 LenP2D= 21031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.03D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.173312106411 -689.287947359999 -0.114635253587 -689.387161744228 -0.099214384229 -688.491350786339 0.895810957889 -689.440805227672 -0.949454441333 -689.531253720612 -0.090448492940 -689.534751470139 -0.003497749527 -689.534966134166 -0.000214664028 -689.534979288314 -0.000013154148 -689.535383802100 -0.000404513785 -689.535385364562 -0.000001562462 -689.535385134800 0.000000229762 -689.535385450740 -0.000000315940 -689.535385481108 -0.000000030368 -689.535385482925 -0.000000001817 -689.535385483086 -0.000000000161 -689.535385483124 -0.000000000037 -689.535385483153 -0.000000000029 -689.535385483 18 6.862800472922e+02 -3.563603946511e+03 1.212328913007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191888. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 1.46D+02 5.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 8.07D+01 1.56D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 2.77D-01 5.48D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 2.12D-04 1.82D-03. 50 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.66D-08 1.15D-05. 4 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.02D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 5.87D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.608 0.005 108.946 -2.735 -0.009 105.527 176.377 0.019 169.244 -12.623 -0.044 218.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.300S 2018-01-11T11:54:29.000+01:00 -18.81320 -18.81318 -18.77070 -18.77069 -10.03849 -10.03847 -9.92352 -9.92344 -9.91357 -9.91355 -9.89609 -9.89607 -9.89536 -9.89534 -1.02005 -1.01907 -0.93890 -0.93866 -0.79438 -0.70785 -0.70365 -0.67095 -0.62823 -0.57728 -0.55243 -0.54397 -0.52345 -0.47477 -0.46055 -0.44910 -0.44122 -0.42403 -0.41562 -0.40165 -0.39387 -0.38086 -0.38085 -0.34845 -0.34185 -0.33963 -0.33773 -0.33692 -0.33272 -0.32539 -0.32338 -0.29288 -0.28242 -0.27929 -0.26256 -0.26214 -0.25800 -0.23914 -0.23187 -0.05900 -0.05331 0.03264 0.03563 0.07485 0.09851 0.09974 0.10094 0.10924 0.11788 0.12290 0.12995 0.13768 0.14124 0.14409 0.15900 0.16590 0.17477 0.18506 0.18768 0.19627 0.21112 0.21525 0.21727 0.22790 0.24507 0.25367 0.25742 0.26946 0.28331 0.28571 0.29015 0.30493 0.31141 0.33129 0.33996 0.34987 0.35476 0.37553 0.38767 0.39348 0.41517 0.42674 0.43333 0.44773 0.45006 0.45179 0.46300 0.47738 0.48770 0.49201 0.49696 0.50320 0.50459 0.52209 0.55328 0.56846 0.57923 0.59003 0.59029 0.63385 0.66396 0.70103 0.70294 0.71852 0.75680 0.76365 0.79687 0.80138 0.80951 0.83718 0.85062 0.87531 0.89227 0.90066 0.93663 0.94302 0.96413 1.00674 1.01135 1.05293 1.05656 1.07621 1.09607 1.11172 1.14786 1.16879 1.17766 1.18142 1.21554 1.22401 1.25925 1.27326 1.33365 1.45230 1.53419 1.60493 1.62735 1.64803 1.70513 1.75760 22.37189 22.43463 22.51980 22.62032 22.62854 22.63242 22.66041 22.68209 22.68547 22.72767 41.45518 41.46978 41.53244 41.55251 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.411958 -0.411965 -0.235284 -0.235302 -0.127259 -0.127241 -0.220115 -0.219936 -0.471990 -0.475363 -0.475400 -0.472055 0.116237 0.116209 0.245721 0.245728 0.311560 0.311584 0.230781 0.211799 0.208455 0.239284 0.208479 0.239317 0.230779 0.211815 0.378067 0.378054 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 O O O O C C C C C C C C C C -0.033891 -0.033911 -0.235284 -0.235302 0.118461 0.118487 0.091445 0.091648 -0.029410 -0.027624 -0.027604 -0.029461 0.116237 0.116209 0.00000 2.78820248e-04 7.37270127e-01 2.57636473e-04 1.15608142e+02 5.31176843e-03 1.08946144e+02 -2.73496783e+00 -9.20515196e-03 1.05527473e+02 -0.0011 -0.0009 -0.0005 5.7086 15.4964 20.6187 22.5962 37.1752 44.8807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6143 37.1732 44.6688 119.3727 130.3926 181.9211 188.2941 254.6116 293.1334 323.9020 339.4555 390.3257 425.2387 511.0403 549.1466 558.1483 567.6013 607.3958 614.5709 641.3185 690.5445 696.4935 781.7149 805.3466 832.2404 834.9342 843.3570 881.7941 902.3259 930.6290 963.2431 966.8082 996.8771 1036.8944 1058.6404 1063.6836 1066.4503 1089.2179 1091.7256 1111.3499 1157.0737 1174.3867 1185.4112 1223.7827 1231.6419 1241.9657 1251.0856 1261.0829 1267.2249 1294.0549 1316.1700 1317.1888 1324.5022 1329.7196 1333.4944 1348.7829 1362.8664 1390.0249 1464.5910 1471.2854 1480.4741 1492.6159 1649.6400 1650.6061 2984.2839 2984.9496 2999.1671 2999.3171 3007.8866 3014.4867 3032.0921 3035.3118 3036.1159 3042.8663 3056.8538 3062.9348 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