Gaussian 09 GINC-KIMIK2065 CBGUSER 000232388 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19060.inp" -scrdir="/scratch/" chk=000232388.chk nprocshared=4 mem=3GB #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 000232388 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 12 10 28 10 11 6 9 11 7 10 19 8 20 21 9 22 23 24 25 13 26 27 14 15 16 29 17 30 18 31 18 32 33 1.3832 1.4637 1.3739 0.9957 1.2055 1.2135 1.4841 1.4985 1.4032 1.5432 1.5353 1.1234 1.5406 1.1069 1.1041 1.5394 1.1055 1.1034 1.1115 1.1112 1.5033 1.1102 1.106 1.4019 1.4031 1.3977 1.0939 1.3974 1.088 1.3984 1.0895 1.3987 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 10 6 6 9 5 5 5 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 5 5 5 8 8 24 2 2 3 1 1 4 1 1 1 13 13 26 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 9 11 11 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 6 6 4 5 5 13 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 115.9711 112.8487 111.115 119.5006 121.4541 104.0686 111.9997 109.3771 109.8035 113.0524 108.546 105.8173 109.7588 112.074 110.7714 112.191 106.2855 106.5291 110.7736 111.1321 110.6883 111.3591 106.4243 105.5398 111.3103 107.6117 112.3681 112.469 107.4879 120.4511 108.6217 130.9218 124.0961 109.4403 126.2389 109.0412 109.9398 101.5429 111.8991 113.6438 110.2602 120.9605 119.1706 119.8606 119.8937 120.5402 119.5656 119.9638 120.36 119.6762 120.2545 119.5924 120.153 120.1609 119.8463 119.9926 119.8652 120.0761 120.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 28 28 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 5 5 5 10 10 10 19 19 19 5 5 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 26 26 27 27 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 12 12 12 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 5 13 26 27 3 6 7 10 19 7 10 19 8 24 25 8 24 25 1 4 1 4 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 10.4387 -174.7155 98.8874 -24.1325 -140.8802 2.2185 -178.5391 -22.8199 95.7316 -143.8881 -172.2699 -53.7185 66.6619 9.8376 -112.3341 130.1334 158.5996 36.428 -81.1045 159.253 -26.0392 13.0215 -172.2707 26.5252 -93.0404 149.1065 -93.521 146.9134 29.0603 145.1042 25.5386 -92.3145 166.8672 -13.9972 -78.0368 101.0988 46.0044 -134.86 -21.1107 99.3343 -142.5776 97.7868 -141.7682 -23.6801 -143.6174 -23.1724 94.9157 7.4211 128.9098 -109.6341 -113.0788 8.4099 129.866 128.7434 -109.7679 11.6882 -48.1823 132.8644 73.6587 -105.2945 -160.6512 20.3956 -178.9542 1.3178 -0.0082 -179.7361 178.6477 -1.3294 -0.3173 179.7057 0.2746 -179.7956 -179.9948 -0.065 0.3779 -179.7596 -179.6449 0.2176 -0.215 179.8048 179.8556 -0.1246 -0.1122 179.868 -179.9745 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8654 LenP2D= 28248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00183 0.00294 0.00402 0.00486 0.00932 0.01529 0.01899 0.02031 0.02059 0.02067 0.02088 0.02098 0.02110 0.02111 0.02117 0.02134 0.02270 0.02544 0.02878 0.04073 0.04544 0.04816 0.05063 0.05371 0.05621 0.05951 0.06243 0.06628 0.06745 0.06805 0.06870 0.07106 0.07127 0.08132 0.09198 0.10473 0.11861 0.13417 0.14358 0.15799 0.15932 0.15993 0.16000 0.16002 0.16026 0.19158 0.21126 0.21565 0.21997 0.22085 0.23383 0.23587 0.24354 0.25042 0.25161 0.25423 0.25848 0.26453 0.27358 0.27670 0.28980 0.29900 0.31156 0.32022 0.32372 0.32472 0.32528 0.32786 0.32894 0.32995 0.33106 0.33166 0.33238 0.33308 0.34458 0.34887 0.35002 0.35041 0.35068 0.39674 0.41637 0.41922 0.42451 0.44732 0.45727 0.45842 0.46804 0.48366 0.49302 0.50623 0.87052 1.00077 RFO step: Lambda=-7.82286329D-08. 1 2 3 0.00175858 0.00000117 0.00000000 0.00000071 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.65957 2.83912 2.64669 1.88105 2.35663 2.38862 2.77683 2.80841 2.59318 2.94685 2.90245 2.08294 2.93235 2.08770 2.08215 2.92658 2.08640 2.08343 2.08287 2.09137 2.86000 2.08662 2.08181 2.68316 2.67827 2.66750 2.07127 2.67117 2.07363 2.67493 2.07062 2.67189 2.07087 2.07110 2.01040 1.91029 1.98408 2.10123 2.19631 1.79153 1.94815 1.94604 1.93596 1.96650 1.87666 1.80191 1.89524 1.96003 1.93271 1.98254 1.88942 1.81361 1.92187 1.96341 1.91724 1.95642 1.89064 1.79814 1.92645 1.92236 1.97377 1.95690 1.88553 2.14319 1.91787 2.22124 2.17656 1.92902 2.17743 1.94569 1.87544 1.80656 1.95001 1.94982 1.93002 2.09991 2.10320 2.08007 2.09895 2.07981 2.10440 2.10474 2.08647 2.09198 2.09883 2.09061 2.09374 2.09319 2.09432 2.09567 2.09058 2.09672 2.09589 0.05664 -3.10484 1.67452 -0.46760 -2.51025 0.02561 3.12492 -0.25981 1.81462 -2.36925 2.93851 -1.27025 0.82907 -0.13913 -2.25130 1.95130 2.94209 0.82993 -1.25066 -3.12174 -0.00006 0.08394 -3.07756 0.54896 -1.50310 2.69126 -1.53400 2.69713 0.60830 2.64428 0.59222 -1.49661 2.78607 -0.40019 -1.51081 1.58613 0.64652 -2.53973 -0.64523 1.40723 -2.76521 1.38034 -2.85038 -0.73964 -2.77247 -0.72000 1.39074 0.48260 2.56221 -1.58384 -1.57307 0.50654 2.64368 2.60724 -1.59634 0.54081 -1.34609 1.79945 0.75270 -2.38495 2.92521 -0.21243 3.14007 0.00640 -0.00542 -3.13908 3.13787 -0.00525 0.00018 3.14024 0.00704 -3.13744 3.14059 -0.00388 0.00346 -3.13889 -3.13660 0.00424 -0.00336 3.13791 3.14112 -0.00080 -0.00187 3.14005 3.14048 -0.00079 0.00006 0.00001 0.00014 0.00000 -0.00009 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 0.00012 0.00000 -0.00006 -0.00002 -0.00003 -0.00004 -0.00003 0.00004 0.00007 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00009 0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 0.00001 0.00003 -0.00012 0.00001 0.00009 0.00000 0.00006 -0.00008 -0.00007 0.00005 -0.00006 0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00008 0.00000 0.00008 -0.00004 0.00002 -0.00001 -0.00018 0.00020 0.00004 -0.00004 0.00000 0.00007 0.00011 -0.00004 -0.00005 -0.00012 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00026 0.00011 0.00083 0.00077 0.00070 -0.00013 -0.00004 -0.00001 0.00002 -0.00009 -0.00108 -0.00105 -0.00116 0.00012 0.00005 0.00009 0.00125 0.00119 0.00122 0.00037 0.00074 -0.00083 -0.00047 -0.00010 -0.00021 -0.00018 -0.00013 -0.00024 -0.00022 0.00000 -0.00011 -0.00008 0.00015 0.00024 0.00018 0.00028 0.00014 0.00023 0.00017 0.00020 0.00013 0.00030 0.00033 0.00026 0.00020 0.00023 0.00017 -0.00016 -0.00021 -0.00016 -0.00014 -0.00018 -0.00013 -0.00012 -0.00016 -0.00011 0.00142 0.00133 0.00158 0.00149 0.00149 0.00140 -0.00012 -0.00026 -0.00004 -0.00018 0.00008 0.00006 0.00000 -0.00002 0.00003 0.00017 0.00018 0.00031 0.00005 0.00011 0.00007 0.00013 0.00001 0.00006 -0.00012 -0.00008 -0.00005 -0.00010 -0.00011 -0.00016 0.00009 -0.00002 0.00026 0.00000 -0.00007 0.00005 -0.00002 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00006 0.00000 0.00000 -0.00008 -0.00022 0.00002 0.00000 0.00000 -0.00006 -0.00003 0.00003 -0.00002 -0.00001 0.00008 -0.00010 0.00002 -0.00001 0.00017 -0.00007 0.00000 -0.00007 0.00007 -0.00010 0.00011 -0.00006 0.00005 -0.00009 0.00005 0.00008 -0.00003 0.00002 -0.00003 -0.00003 -0.00007 0.00010 -0.00006 -0.00003 0.00009 0.00004 -0.00005 -0.00009 0.00000 0.00006 0.00003 -0.00001 0.00006 -0.00005 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00022 -0.00031 0.00044 0.00045 0.00048 0.00005 -0.00006 0.00001 -0.00006 0.00004 -0.00035 -0.00043 -0.00032 -0.00027 -0.00020 -0.00025 0.00012 0.00018 0.00013 0.00000 -0.00009 -0.00041 -0.00050 0.00024 0.00009 0.00009 0.00032 0.00017 0.00017 0.00024 0.00009 0.00009 0.00048 0.00036 0.00037 0.00025 0.00040 0.00028 -0.00042 -0.00030 -0.00026 -0.00038 -0.00026 -0.00021 -0.00031 -0.00019 -0.00014 0.00041 0.00040 0.00035 0.00032 0.00030 0.00026 0.00022 0.00020 0.00016 -0.00014 0.00023 -0.00018 0.00019 -0.00009 0.00028 0.00030 0.00028 -0.00006 -0.00008 -0.00031 -0.00026 0.00005 0.00010 0.00005 -0.00012 0.00006 -0.00011 -0.00003 -0.00008 -0.00008 -0.00013 -0.00002 -0.00006 0.00015 0.00011 0.00001 0.00005 0.00006 0.00010 0.00018 -0.00002 0.00038 0.00000 -0.00014 0.00003 -0.00005 -0.00005 -0.00009 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00009 -0.00008 -0.00006 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00008 0.00000 0.00000 0.00001 -0.00013 0.00004 0.00002 0.00002 -0.00005 -0.00001 0.00009 -0.00001 0.00002 -0.00004 -0.00008 0.00010 -0.00001 0.00022 -0.00015 -0.00007 -0.00003 0.00001 -0.00008 0.00014 -0.00006 0.00002 -0.00007 -0.00003 0.00008 0.00005 -0.00002 -0.00001 -0.00004 -0.00026 0.00030 -0.00002 -0.00006 0.00009 0.00011 0.00007 -0.00013 -0.00005 -0.00005 0.00006 -0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00004 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00047 -0.00020 0.00127 0.00122 0.00119 -0.00008 -0.00010 -0.00001 -0.00005 -0.00005 -0.00143 -0.00148 -0.00147 -0.00015 -0.00015 -0.00017 0.00137 0.00137 0.00135 0.00037 0.00065 -0.00124 -0.00097 0.00014 -0.00012 -0.00009 0.00019 -0.00007 -0.00005 0.00024 -0.00002 0.00000 0.00063 0.00059 0.00056 0.00052 0.00055 0.00051 -0.00025 -0.00010 -0.00012 -0.00008 0.00008 0.00005 -0.00011 0.00005 0.00002 0.00025 0.00019 0.00020 0.00018 0.00012 0.00013 0.00010 0.00004 0.00005 0.00128 0.00156 0.00140 0.00168 0.00139 0.00168 0.00018 0.00002 -0.00010 -0.00026 -0.00023 -0.00020 0.00005 0.00008 0.00008 0.00005 0.00024 0.00021 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00006 2.65975 2.83910 2.64707 1.88105 2.35650 2.38865 2.77677 2.80836 2.59309 2.94688 2.90245 2.08295 2.93235 2.08768 2.08219 2.92653 2.08640 2.08342 2.08288 2.09138 2.86006 2.08663 2.08180 2.68326 2.67819 2.66744 2.07126 2.67121 2.07364 2.67497 2.07062 2.67182 2.07087 2.07110 2.01042 1.91016 1.98412 2.10125 2.19633 1.79148 1.94814 1.94613 1.93595 1.96652 1.87662 1.80183 1.89534 1.96002 1.93293 1.98239 1.88935 1.81358 1.92188 1.96333 1.91738 1.95636 1.89066 1.79807 1.92641 1.92244 1.97381 1.95688 1.88552 2.14314 1.91761 2.22155 2.17654 1.92895 2.17751 1.94580 1.87550 1.80643 1.94995 1.94977 1.93007 2.09988 2.10326 2.08004 2.09894 2.07978 2.10443 2.10476 2.08649 2.09193 2.09884 2.09062 2.09372 2.09320 2.09431 2.09568 2.09057 2.09673 2.09589 0.05617 -3.10504 1.67579 -0.46638 -2.50906 0.02553 3.12482 -0.25982 1.81457 -2.36930 2.93708 -1.27172 0.82760 -0.13929 -2.25145 1.95113 2.94346 0.83130 -1.24930 -3.12137 0.00059 0.08270 -3.07852 0.54910 -1.50322 2.69116 -1.53381 2.69705 0.60825 2.64451 0.59219 -1.49661 2.78669 -0.39959 -1.51025 1.58665 0.64707 -2.53922 -0.64548 1.40714 -2.76533 1.38026 -2.85031 -0.73959 -2.77257 -0.71995 1.39077 0.48285 2.56239 -1.58364 -1.57289 0.50666 2.64381 2.60734 -1.59630 0.54086 -1.34481 1.80101 0.75410 -2.38326 2.92661 -0.21076 3.14024 0.00642 -0.00552 -3.13934 3.13765 -0.00545 0.00023 3.14032 0.00712 -3.13739 3.14083 -0.00368 0.00348 -3.13887 -3.13660 0.00424 -0.00336 3.13791 3.14115 -0.00077 -0.00192 3.14000 3.14043 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000016 0.007202 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 11 12 10 28 10 11 6 9 11 7 10 19 8 20 21 9 22 23 24 25 13 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4074 1.5024 1.4006 0.9954 1.2471 1.264 1.4694 1.4861 1.3723 1.5594 1.5359 1.1022 1.5517 1.1048 1.1018 1.5487 1.1041 1.1025 1.1022 1.1067 1.5134 1.1042 1.1016 1.4199 1.4173 1.4116 1.0961 1.4135 1.0973 1.4155 1.0957 1.4139 1.0959 1.096 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 10 6 6 9 5 5 5 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 5 5 5 8 8 24 2 2 3 1 1 4 1 1 1 13 13 26 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 28 9 11 11 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 6 6 4 5 5 13 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 115.1877 109.4517 113.6793 120.3917 125.8392 102.6469 111.6208 111.4996 110.9221 112.6722 107.5249 103.2419 108.5891 112.3015 110.736 113.5911 108.2559 103.912 110.1149 112.4954 109.8499 112.0944 108.3259 103.0258 110.3773 110.1433 113.0884 112.1221 108.0329 122.7955 109.8858 127.2679 124.7075 110.5245 124.7574 111.48 107.4545 103.5081 111.7272 111.7167 110.582 120.3162 120.5042 119.1792 120.2607 119.1646 120.5731 120.5926 119.5458 119.8615 120.254 119.7831 119.9627 119.931 119.996 120.073 119.7813 120.1331 120.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 28 28 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 5 5 5 10 10 10 19 19 19 5 5 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 26 26 27 27 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 12 12 12 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 5 13 26 27 3 6 7 10 19 7 10 19 8 24 25 8 24 25 1 4 1 4 8 20 21 8 20 21 8 20 21 2 3 2 3 2 3 9 22 23 9 22 23 9 22 23 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 3.2453 -177.8945 95.9429 -26.7917 -143.8267 1.4671 179.0447 -14.886 103.9701 -135.748 168.3642 -72.7797 47.5022 -7.9718 -128.99 111.8014 168.5695 47.5514 -71.6573 -178.8628 -0.0032 4.8095 -176.3309 31.453 -86.1213 154.1977 -87.8918 154.534 34.8529 151.5058 33.9316 -85.7495 159.6299 -22.929 -86.5628 90.8784 37.043 -145.5159 -36.9691 80.6285 -158.4348 79.0875 -163.3149 -42.3783 -158.8506 -41.253 79.6837 27.651 146.8036 -90.7471 -90.1303 29.0223 151.4716 149.384 -91.4634 30.9859 -77.1251 103.1009 43.1266 -136.6474 167.6024 -12.1715 179.9126 0.3668 -0.3105 -179.8563 179.7869 -0.301 0.0104 179.9224 0.4032 -179.7618 179.9426 -0.2225 0.198 -179.8454 -179.7137 0.2428 -0.1925 179.7889 179.9728 -0.0458 -0.1071 179.9115 179.9363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397742 0.000000 3.902176 2.240443 0.000000 2.295217 4.107964 3.292250 0.000000 2.274725 3.671282 2.930867 2.335570 0.000000 3.640291 2.364692 2.496973 2.912889 1.484057 0.000000 4.590771 3.041965 3.399477 4.372856 2.386882 1.543174 0.000000 4.139908 4.170755 3.710619 4.706718 2.418954 2.459870 1.540625 0.000000 2.661834 4.538201 3.546110 3.673784 1.498547 2.459750 2.468327 1.539372 0.000000 4.100180 1.373904 1.205491 3.164943 2.503299 1.535274 2.518689 3.273104 3.336593 0.000000 1.383249 4.195636 3.085532 1.213526 1.403204 2.494459 3.722703 3.731563 2.531628 3.003947 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2.479635 0.000000 4.943879 5.188426 4.548644 5.642960 3.311815 3.413224 2.220926 1.102502 2.213224 4.256849 4.614708 6.443809 7.111504 7.440962 7.785454 8.362969 8.677643 8.943215 4.247467 2.478320 2.742018 1.788840 0.000000 2.621492 5.230535 3.678009 4.015747 2.136406 3.268062 3.375487 2.225320 1.102207 3.873162 2.810810 4.009430 4.422289 4.857699 5.005315 5.742733 5.875221 6.204337 4.177554 3.911423 4.237405 2.411404 2.804172 0.000000 2.859650 5.509739 4.653702 4.142085 2.136871 3.157206 2.971328 2.216774 1.106706 4.357111 2.953369 4.297485 5.221093 5.862267 5.893151 6.978623 7.010753 7.494056 3.763695 2.969505 4.021649 3.078566 2.442124 1.787422 0.000000 2.114623 6.320961 5.467912 2.333879 3.841603 4.883962 6.131939 6.104646 4.730195 5.396608 2.500773 1.104190 2.178764 2.771850 3.367935 4.138490 4.561926 4.870867 4.835452 6.319132 7.053773 6.496204 6.904976 4.703347 4.801562 0.000000 2.060106 7.462007 6.298883 3.707854 4.295439 5.635283 6.565034 6.163349 4.629554 6.338651 3.245804 1.101645 2.176690 3.458052 2.658463 4.625182 4.065613 4.870105 5.797687 6.682541 7.590921 6.606618 6.756105 4.392639 4.437927 1.813317 0.000000 6.186145 0.995407 2.410150 4.585085 4.421040 3.280337 4.033326 4.910468 5.376219 1.970012 4.894953 7.065835 7.281246 6.535051 8.510935 7.193156 9.030943 8.438368 3.434314 4.845630 3.651301 4.602874 5.869583 5.791580 6.292667 6.849023 8.039976 0.000000 3.199896 5.490331 4.193188 2.619346 4.162835 4.883121 6.278416 6.203004 5.143717 4.602603 3.051324 2.740322 2.175821 1.096067 3.436853 2.183539 3.925040 3.447882 5.092773 6.869203 6.935341 6.153778 7.200357 4.857791 5.730769 2.618474 3.798435 5.651893 0.000000 3.609793 8.811983 7.131527 5.407675 5.786497 7.179746 8.028151 7.273612 5.803617 7.560152 4.880783 2.748913 2.178670 3.441058 1.097320 3.919582 2.178703 3.441406 7.595048 8.357767 8.980874 7.430064 7.825723 5.122655 5.793852 3.660634 2.408382 9.206241 4.341838 0.000000 5.268140 7.074812 5.411148 5.070546 6.228239 6.892376 8.157401 7.848534 6.931509 6.234128 5.341422 4.718059 3.446339 2.174796 3.917991 1.095726 3.440831 2.180263 7.283055 8.922157 8.669188 7.499776 8.821346 6.350261 7.641350 4.863543 5.589049 6.925764 2.513363 5.015304 0.000000 5.528940 9.883944 7.917847 6.937311 7.417218 8.677588 9.575390 8.726182 7.439887 8.657815 6.563891 4.722521 3.449884 3.924856 2.178940 3.441958 1.095858 2.180113 9.212170 10.117491 10.385133 8.586490 9.345345 6.561768 7.692604 5.493726 4.752111 10.046333 5.020887 2.507751 4.348036 0.000000 6.162013 9.159740 7.203877 6.811697 7.596037 8.561876 9.631188 8.972741 7.909529 8.112913 6.743571 5.449727 3.936285 3.444208 3.441622 2.182305 2.180350 1.095980 9.087492 10.357654 10.252650 8.616758 9.779702 7.079254 8.463331 5.946510 5.946216 9.084551 4.354129 4.347373 2.512949 2.512452 0.000000 0.7830858 0.2193825 0.2004441 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8520 LenP2D= 27621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.06D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.593231738419 -858.529241079129 0.063990659290 -858.840985057419 -0.311743978290 -858.841678308361 -0.000693250942 -858.929415360759 -0.087737052398 -858.960591149596 -0.031175788838 -858.960948473020 -0.000357323424 -858.961117285177 -0.000168812157 -858.961133825503 -0.000016540325 -858.961169669177 -0.000035843674 -858.961168925169 0.000000744008 -858.961170216837 -0.000001291668 -858.961170258905 -0.000000042069 -858.961170306892 -0.000000047987 -858.961170309027 -0.000000002135 -858.961170309058 -0.000000000031 -858.961170309103 -0.000000000045 -858.961170309 17 8.556104792987e+02 -4.681636176482e+03 1.630095307843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67151985e-01 -9.50977606e-01 -4.25525653e-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 30 31 32 33 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001958497 -0.012939992 0.001248370 0.026241374 0.012555542 -0.006278128 -0.066290836 -0.012284660 -0.019621371 0.006800164 0.067022078 -0.005154914 -0.006665852 -0.001597161 -0.016298137 -0.003768869 0.010801745 0.015571030 0.014425798 -0.001384721 0.002152938 -0.000718927 -0.008743673 -0.004748667 -0.007873650 -0.001191400 0.011430665 0.046139086 0.008852185 0.022221656 0.019621807 -0.059939588 0.004815397 -0.001988184 -0.001167652 0.010963340 -0.002669863 0.001230758 0.011375054 0.011212830 0.002913951 -0.002239763 -0.001575361 -0.000587116 0.003531829 0.005060052 0.001769242 -0.008220163 -0.010583419 -0.001847282 0.000573172 -0.007054044 -0.000552344 -0.007785273 -0.005054716 -0.008065789 -0.009859328 -0.002692586 0.001306244 0.000316990 -0.000685136 0.001715905 0.001016095 -0.000921429 0.001706484 0.000654601 0.000123224 0.000334601 -0.000037035 0.004261241 0.002517425 0.002352462 -0.000781329 -0.000275386 -0.004644287 0.001199525 -0.002844277 -0.000325871 -0.006631749 0.005664462 -0.002536008 -0.002799189 -0.002779169 0.002259654 -0.000120364 -0.000088404 -0.000874018 -0.001353101 -0.001070099 0.005796464 0.001633564 0.000675365 -0.003811224 -0.005077944 -0.001303905 0.000398384 -0.003370613 -0.000403369 -0.004243913 0.067022078 0.014096895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.978848186602 -858.978922054309 -0.000073867707 -858.978921354532 0.000000699777 -858.978788445378 0.000132909154 -858.978788192549 0.000000252830 -858.978788716123 -0.000000523575 -858.978789162778 -0.000000446654 -858.978789183250 -0.000000020472 -858.978789184173 -0.000000000924 -858.978789184313 -0.000000000139 -858.978789184332 -0.000000000020 -858.978789184 11 8.549129135200e+02 -4.613495758975e+03 1.596513993410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816244 -18.792855 -18.772870 -18.738098 -14.035424 -10.040800 -10.035155 -9.965378 -9.949964 -9.938202 -9.922148 -9.912365 -9.911846 -9.905076 -9.904782 -9.904481 -9.902335 -9.898782 -1.022418 -0.997709 -0.943261 -0.916880 -0.876822 -0.774663 -0.739756 -0.702301 -0.695317 -0.670877 -0.631316 -0.609725 -0.576688 -0.551170 -0.543577 -0.525947 -0.498124 -0.484072 -0.472832 -0.456187 -0.428706 -0.421240 -0.411303 -0.411026 -0.406527 -0.401914 -0.386050 -0.379231 -0.374576 -0.370595 -0.369220 -0.354725 -0.352426 -0.337435 -0.325849 -0.324145 -0.321665 -0.308902 -0.306574 -0.300386 -0.289777 -0.281164 -0.243259 -0.238579 -0.224915 -0.222616 -0.218288 -0.209333 -0.057710 -0.043375 -0.034535 -0.003707 0.032317 0.056687 0.079297 0.082331 0.098976 0.100246 0.105036 0.109464 0.115377 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85929 0.94778 0.90852 1.00059 1.17454 1.23786 0.21269 0.37724 0.44016 1.13237 0.85937 0.95456 0.88916 1.17881 1.18123 1.08420 0.41884 0.42045 0.29511 1.13255 0.85913 0.97937 0.84848 1.08401 1.09618 1.19241 0.30731 0.38419 0.33404 1.13250 0.85920 0.96845 0.86673 1.25235 1.02335 1.11026 0.44278 0.23790 0.41788 1.15914 0.83110 0.81793 0.69023 0.97805 0.95187 1.16698 0.12307 0.07594 0.38819 1.17434 0.81408 0.73576 0.60123 0.80555 0.94329 0.85725 0.02360 0.10314 0.09157 1.17430 0.81418 0.72530 0.65438 0.89546 0.82161 0.93952 0.14569 0.04643 0.25066 1.17428 0.81425 0.72381 0.63690 0.84581 0.89474 0.92524 0.08173 0.16298 0.20704 1.17434 0.81427 0.73741 0.61510 0.93683 0.74064 0.94842 0.13662 0.05048 0.19330 1.17472 0.81389 0.81490 0.23253 0.76734 0.73565 0.90945 0.10399 0.14462 0.11900 1.17448 0.81432 0.79950 0.13299 0.82412 0.86385 0.79477 0.07303 0.06719 0.13423 1.17440 0.81407 0.74196 0.71339 0.76586 0.90396 0.92486 0.06740 0.19237 0.17365 1.17440 0.81404 0.75945 0.36426 0.87543 0.82795 0.88400 -0.07752 0.03520 -0.14514 1.17440 0.81402 0.75470 0.56791 0.90417 0.81679 0.88664 0.17825 0.21617 0.04659 1.17441 0.81406 0.75436 0.54432 0.88212 0.81587 0.90811 0.10001 0.21376 0.20471 1.17442 0.81414 0.75622 0.52126 0.87590 0.81693 0.91047 0.01887 0.18405 0.15297 1.17442 0.81416 0.75575 0.51922 0.89452 0.82113 0.88836 0.15934 0.19505 0.00210 1.17443 0.81417 0.75672 0.52991 0.88772 0.80989 0.90128 0.11335 0.14415 0.10384 0.50958 0.18654 0.51316 0.24712 0.51252 0.23978 0.51276 0.24126 0.51333 0.25323 0.51284 0.22984 0.51443 0.25613 0.50663 0.24729 0.51574 0.26562 0.47256 0.14809 0.51135 0.21760 0.51621 0.25389 0.51585 0.25680 0.51621 0.25849 0.51600 0.25614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291082 -0.414096 -0.217659 -0.311411 -0.182511 -0.149822 -0.467541 -0.466792 -0.347409 0.183901 0.321519 -0.471912 0.487940 -0.359654 -0.411735 -0.225235 -0.224060 -0.235472 0.303873 0.239728 0.247700 0.245985 0.233448 0.257323 0.229434 0.246081 0.218638 0.379354 0.271055 0.229902 0.227352 0.225292 0.227868 0.00000 6.39946543e-01 -9.38663216e-01 1.72486407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6266 -2.3858 0.4384 2.9207 -87.0066 -104.6047 -97.0651 -3.1639 -2.3210 -7.2450 9.2188 -8.3792 -0.8396 -3.1639 -2.3210 -7.2450 24.0241 5.5606 -1.2835 22.5689 -28.2791 -20.2436 13.0724 27.8880 -3.7070 -6.6053 -5215.3779 -894.2992 -937.4896 389.9055 108.7356 283.1629 88.9876 2.7560 48.5026 -1065.4049 -907.6741 -288.5615 -34.1141 10.8408 133.9726 0 -858.9787892 8.633E-9 3.529E-5 6.8539606,-6.2297273,-0.6242333,-2.3522791,-1.7256348,-5.3864689 C01 [X(C13H15N1O4)] 0.6399465 -0.9386632 0.1724864 @ -0.000040192 -0.000046006 0.000025586 0.000116211 0.000086030 -0.000022180 0.000074866 0.000041177 0.000037850 -0.000001319 0.000029173 -0.000004540 -0.000019459 -0.000011602 -0.000028657 0.000003170 0.000026597 -0.000006737 -0.000004580 -0.000008276 0.000048600 -0.000027140 0.000006938 -0.000032066 0.000014336 0.000007858 0.000014626 -0.000206998 -0.000139310 -0.000011800 0.000082109 -0.000008790 0.000006630 0.000013411 0.000022597 -0.000000293 -0.000037678 -0.000034169 0.000027037 -0.000006605 0.000021202 -0.000042927 0.000026825 0.000025598 -0.000001218 0.000021652 0.000006716 0.000019140 -0.000006699 0.000011764 -0.000026010 -0.000015443 -0.000013141 0.000019820 0.000005244 -0.000002142 -0.000001006 0.000010804 0.000000671 -0.000012869 0.000003973 -0.000007208 -0.000008890 0.000006476 -0.000002231 0.000000900 0.000003876 0.000002303 0.000003409 -0.000005829 0.000001581 -0.000000980 -0.000001215 -0.000008239 -0.000002377 -0.000008449 0.000006323 -0.000002889 0.000015771 -0.000014762 -0.000008021 -0.000008780 -0.000006319 -0.000003161 -0.000003803 -0.000001364 0.000006311 -0.000003346 -0.000000444 0.000000432 -0.000001958 0.000002121 0.000001872 0.000000894 0.000002142 0.000002369 -0.000000124 0.000003211 0.000002040 234.14339999999987 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232388 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19915.inp" -scrdir="/scratch/" chk=000232388-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 000232388 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000060 0.088281 0.026073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.611467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.0900778927 210 492 210 66 66 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.580110 0.000000 4.374375 2.325696 0.000000 2.367327 4.006802 3.553949 0.000000 2.284305 3.673634 2.894281 2.336345 0.000000 3.673120 2.404997 2.496782 2.845497 1.469433 0.000000 4.597959 3.197947 3.355830 4.311614 2.365241 1.559405 0.000000 4.216434 4.237759 3.483791 4.676333 2.375824 2.438890 1.551733 0.000000 2.740234 4.674930 3.596190 3.715708 1.486147 2.474261 2.441693 1.548680 0.000000 4.375309 1.400566 1.247076 3.214555 2.486248 1.535909 2.549772 3.201288 3.428997 0.000000 1.407382 4.244197 3.382017 1.264004 1.372252 2.466287 3.676935 3.710398 2.545557 3.144810 0.000000 1.502400 6.548419 5.357829 2.785799 3.658189 4.918750 6.010322 5.706723 4.239521 5.445633 2.457170 0.000000 2.492577 6.950489 5.401801 3.540358 4.441139 5.645067 6.773521 6.317103 4.938059 5.807967 3.320949 1.513445 0.000000 3.228514 6.372428 4.810412 3.405784 4.615701 5.551852 6.825667 6.516249 5.340912 5.352149 3.524780 2.544788 1.419869 0.000000 3.459002 8.206244 6.470441 4.917299 5.510803 6.811177 7.787589 7.109677 5.705742 6.991617 4.535140 2.544952 1.417280 2.446819 0.000000 4.500837 7.198680 5.452242 4.712208 5.776037 6.642638 7.863145 7.445852 6.375053 6.212554 4.819418 3.842038 2.455328 1.411583 2.822267 0.000000 4.674335 8.868098 6.966717 5.901869 6.519357 7.731652 8.717236 7.977017 6.690195 7.675750 5.605971 3.846104 2.458834 2.829003 1.413522 2.447644 0.000000 5.100525 8.419293 6.516299 5.818972 6.634376 7.658874 8.751969 8.129740 6.987024 7.333286 5.724819 4.353748 2.840305 2.451463 2.447773 1.415512 1.413907 0.000000 4.028548 2.474842 3.269465 2.720510 2.135740 1.102246 2.229749 3.389776 3.317515 2.143251 2.721295 5.098906 5.979126 5.877856 7.238321 7.056434 8.228987 8.150715 0.000000 4.870876 3.927260 4.369934 4.646753 2.817220 2.179592 1.104766 2.200527 2.845970 3.452408 4.025820 6.258805 7.219120 7.416713 8.229410 8.556804 9.275772 9.423946 2.413014 0.000000 5.589183 2.925819 3.472828 5.068843 3.318622 2.224818 1.101828 2.233920 3.421123 2.660406 4.582703 6.971895 7.637232 7.543116 8.671506 8.491383 9.513905 9.432919 2.773347 1.788064 0.000000 4.621076 4.126876 3.000173 5.005052 2.877969 2.846805 2.192085 1.104076 2.185998 3.056701 4.108792 6.048255 6.408221 6.437717 7.153733 7.194413 7.848579 7.867509 3.911968 3.096584 2.479636 0.000000 4.943879 5.188426 4.548644 5.642959 3.311814 3.413224 2.220926 1.102502 2.213224 4.256849 4.614708 6.443809 7.111504 7.440962 7.785454 8.362969 8.677643 8.943216 4.247467 2.478319 2.742018 1.788840 0.000000 2.621493 5.230535 3.678009 4.015746 2.136406 3.268062 3.375487 2.225320 1.102207 3.873162 2.810810 4.009431 4.422288 4.857698 5.005315 5.742732 5.875221 6.204337 4.177554 3.911423 4.237405 2.411404 2.804172 0.000000 2.859650 5.509739 4.653702 4.142084 2.136871 3.157206 2.971328 2.216773 1.106706 4.357111 2.953369 4.297485 5.221093 5.862267 5.893150 6.978623 7.010753 7.494056 3.763695 2.969504 4.021649 3.078565 2.442124 1.787422 0.000000 2.114622 6.320961 5.467912 2.333878 3.841603 4.883961 6.131939 6.104646 4.730196 5.396608 2.500773 1.104189 2.178764 2.771850 3.367934 4.138490 4.561926 4.870868 4.835452 6.319132 7.053773 6.496204 6.904976 4.703347 4.801562 0.000000 2.060105 7.462007 6.298883 3.707853 4.295439 5.635282 6.565033 6.163349 4.629554 6.338651 3.245804 1.101644 2.176690 3.458051 2.658463 4.625182 4.065613 4.870105 5.797687 6.682540 7.590921 6.606618 6.756105 4.392639 4.437926 1.813317 0.000000 6.186145 0.995406 2.410149 4.585085 4.421039 3.280337 4.033325 4.910467 5.376218 1.970011 4.894952 7.065835 7.281245 6.535050 8.510933 7.193155 9.030943 8.438368 3.434313 4.845629 3.651300 4.602874 5.869582 5.791579 6.292666 6.849023 8.039976 0.000000 3.199896 5.490332 4.193189 2.619346 4.162836 4.883121 6.278416 6.203004 5.143717 4.602604 3.051324 2.740323 2.175821 1.096067 3.436852 2.183539 3.925041 3.447882 5.092772 6.869204 6.935342 6.153779 7.200358 4.857791 5.730769 2.618474 3.798435 5.651893 0.000000 3.609793 8.811984 7.131528 5.407675 5.786497 7.179746 8.028151 7.273612 5.803618 7.560153 4.880784 2.748913 2.178671 3.441058 1.097320 3.919582 2.178702 3.441406 7.595048 8.357767 8.980875 7.430065 7.825723 5.122656 5.793852 3.660634 2.408382 9.206241 4.341839 0.000000 5.268141 7.074812 5.411148 5.070546 6.228239 6.892376 8.157400 7.848534 6.931508 6.234128 5.341421 4.718059 3.446339 2.174796 3.917990 1.095726 3.440832 2.180264 7.283055 8.922156 8.669188 7.499777 8.821346 6.350261 7.641350 4.863543 5.589049 6.925764 2.513363 5.015304 0.000000 5.528940 9.883944 7.917847 6.937310 7.417217 8.677587 9.575389 8.726181 7.439887 8.657814 6.563890 4.722521 3.449883 3.924855 2.178940 3.441958 1.095857 2.180113 9.212169 10.117491 10.385133 8.586490 9.345345 6.561768 7.692604 5.493725 4.752111 10.046332 5.020887 2.507750 4.348037 0.000000 6.162013 9.159741 7.203878 6.811697 7.596037 8.561876 9.631188 8.972741 7.909530 8.112913 6.743571 5.449728 3.936285 3.444208 3.441622 2.182305 2.180350 1.095980 9.087492 10.357654 10.252650 8.616758 9.779702 7.079254 8.463331 5.946510 5.946216 9.084550 4.354129 4.347374 2.512950 2.512452 0.000000 C13H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,8,14,15,7,9,12,13,6,10,11,5,2,3,4,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5s8;s2s3s6;s1s4s5;s1;s12;s13;s13;s14;s15;s16s17;s6;s7;s7;s8;s8;s9;s9;s12;s12;s2;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7830858 0.2193825 0.2004441 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= 9591 NPrTT= 49251 LenC2= 8520 LenP2D= 27621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.06D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.613843906846 -858.468948653815 0.144895253030 -858.837554229646 -0.368605575831 -858.849840905317 -0.012286675671 -858.963512256786 -0.113671351470 -858.977657024226 -0.014144767440 -858.978529504769 -0.000872480543 -858.978726291890 -0.000196787121 -858.978754549188 -0.000028257299 -858.978801621733 -0.000047072545 -858.978801538126 0.000000083607 -858.978801915141 -0.000000377015 -858.978801971148 -0.000000056007 -858.978802003164 -0.000000032017 -858.978802006194 -0.000000003030 -858.978802006311 -0.000000000116 -858.978802006317 -0.000000000006 -858.978802006 17 8.549128512181e+02 -4.613495607310e+03 1.596513876193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139779. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 2.39D+02 5.53D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 8.54D+01 2.75D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 3.50D-01 4.94D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 1.37D-04 8.37D-04. 73 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 2.06D-08 1.06D-05. 7 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 1.44D-12 9.80D-08. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 4.31D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.079 0.663 154.413 20.326 0.922 118.213 284.665 6.757 293.284 63.634 8.785 223.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.300S 2017-12-20T07:00:32.000+01:00 -18.81625 -18.79286 -18.77286 -18.73810 -14.03544 -10.04080 -10.03517 -9.96538 -9.94996 -9.93820 -9.92215 -9.91236 -9.91185 -9.90507 -9.90478 -9.90448 -9.90234 -9.89878 -1.02242 -0.99771 -0.94326 -0.91688 -0.87683 -0.77467 -0.73976 -0.70230 -0.69532 -0.67087 -0.63132 -0.60973 -0.57669 -0.55117 -0.54357 -0.52595 -0.49813 -0.48407 -0.47284 -0.45620 -0.42871 -0.42124 -0.41130 -0.41103 -0.40653 -0.40192 -0.38605 -0.37923 -0.37458 -0.37059 -0.36922 -0.35472 -0.35243 -0.33744 -0.32585 -0.32414 -0.32166 -0.30890 -0.30657 -0.30039 -0.28978 -0.28116 -0.24326 -0.23857 -0.22492 -0.22261 -0.21829 -0.20934 -0.05771 -0.04338 -0.03454 -0.00371 0.03231 0.05668 0.07929 0.08233 0.09897 0.10024 0.10503 0.10946 0.11538 0.12060 0.12754 0.13301 0.13574 0.13992 0.14366 0.15505 0.15933 0.16406 0.16959 0.18016 0.18715 0.19536 0.20210 0.20372 0.22259 0.22786 0.23227 0.23367 0.25133 0.25670 0.26166 0.26705 0.27821 0.28312 0.28566 0.29363 0.30290 0.31001 0.31177 0.32881 0.34129 0.34811 0.35013 0.36012 0.36403 0.36844 0.37743 0.38374 0.38743 0.39830 0.40056 0.40640 0.40841 0.41745 0.42408 0.42951 0.43607 0.44303 0.44616 0.45332 0.46183 0.47296 0.49301 0.49490 0.50328 0.50997 0.53253 0.55279 0.56956 0.60690 0.61293 0.62518 0.63425 0.63961 0.66231 0.67500 0.68972 0.71817 0.72189 0.73117 0.75371 0.77664 0.80417 0.81424 0.81745 0.85103 0.86191 0.88231 0.89205 0.89871 0.91023 0.91637 0.93019 0.94888 0.95658 0.98428 0.99296 0.99867 1.01662 1.02172 1.04510 1.06753 1.08990 1.10120 1.11266 1.12759 1.13178 1.18094 1.18567 1.22341 1.24525 1.25598 1.28263 1.32920 1.37534 1.39153 1.48991 1.52473 1.59887 1.72111 1.73495 1.77550 22.30093 22.36082 22.41448 22.51186 22.52570 22.55804 22.58519 22.60061 22.61055 22.64796 22.65866 22.67871 22.77907 31.52040 41.45007 41.53448 41.53811 41.57293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291118 -0.414090 -0.217666 -0.311414 -0.182461 -0.149737 -0.467479 -0.466770 -0.347363 0.183931 0.321318 -0.471788 0.487985 -0.359691 -0.411717 -0.225274 -0.224065 -0.235469 0.303865 0.239689 0.247684 0.245974 0.233449 0.257328 0.229409 0.246030 0.218631 0.379340 0.271030 0.229888 0.227373 0.225312 0.227865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.291118 -0.034751 -0.217666 -0.311414 -0.182461 0.154128 0.019895 0.012653 0.139373 0.183931 0.321318 -0.007127 0.487985 -0.088661 -0.181829 0.002100 0.001247 -0.007605 0.00000 7.39159254e-01 -6.40677529e-01 -6.03088305e-01 1.85078547e+02 6.62753981e-01 1.54413327e+02 2.03263519e+01 9.21946294e-01 1.18212593e+02 -11.0858 -4.6902 0.0004 0.0006 0.0007 5.4922 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