Gaussian 09 GINC-KIMIK2102 CBGUSER 000022407 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29598.inp" -scrdir="/scratch/" chk=000022407.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000022407 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 R30 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 12 7 10 12 8 9 25 6 7 8 15 6 9 10 16 17 18 19 20 21 22 23 24 11 13 26 14 14 27 28 1.231 1.4692 1.3993 1.4073 1.4623 1.4651 1.0193 1.5238 1.5348 1.5412 1.0971 1.5269 1.5433 1.5175 1.098 1.0972 1.0969 1.0987 1.0973 1.0958 1.0975 1.0974 1.0963 1.3441 1.4357 1.0849 1.4898 1.3355 1.0843 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 8 8 9 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 17 2 2 2 4 4 19 3 3 3 4 4 21 3 3 3 5 5 23 2 2 5 10 10 13 1 1 2 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 10 12 12 9 25 25 7 8 15 8 15 15 9 10 16 10 16 16 5 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 5 11 11 13 26 26 2 14 14 14 27 27 13 28 28 121.2201 116.8164 121.807 111.7003 109.7128 109.6676 108.7816 109.9693 109.5568 112.5765 108.3288 107.5784 109.4622 110.7401 108.1189 110.4638 108.3473 109.6434 106.8697 110.8606 110.4928 111.068 110.4966 107.0938 117.0086 105.5554 108.5567 108.5329 110.6388 105.8792 113.1965 108.6669 109.253 109.5552 109.3445 106.6107 112.319 109.4701 108.5886 109.6378 110.0453 106.6112 119.3273 120.1693 120.4966 120.7753 121.6573 117.5521 125.0056 118.5903 116.4014 120.988 118.191 120.8181 119.8432 118.3548 121.7979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 7 7 12 12 7 7 10 10 9 9 9 25 25 25 8 8 8 25 25 25 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 9 9 16 16 2 2 5 5 10 10 26 26 1 1 2 2 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 4 19 20 4 19 20 5 11 5 11 1 14 1 14 4 21 22 4 21 22 5 23 24 5 23 24 5 17 18 5 17 18 5 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 4 17 18 4 17 18 4 17 18 3 23 24 3 23 24 3 23 24 2 11 2 11 2 11 13 26 13 26 14 27 14 27 13 28 13 28 12 28 12 28 10.0215 -110.7895 136.067 -174.4472 64.7418 -48.4017 -6.4718 174.4685 178.2215 -0.8382 3.6584 -175.7416 179.1615 -0.2385 -52.5174 -174.4651 69.583 -174.3455 63.7068 -52.245 53.556 -68.4801 175.4924 175.4101 53.374 -62.6535 64.2694 -56.8987 -175.4687 -59.4426 179.3893 60.8193 -177.4822 61.3497 -57.2203 -39.3094 79.9216 -164.3166 82.835 -157.9339 -42.1721 -158.3298 -39.0987 76.6631 56.5953 178.0447 -65.454 -64.8756 56.5737 173.0751 175.8515 -62.6991 53.8022 60.6516 -178.3119 -59.6078 -61.3747 59.6617 178.3658 178.485 -60.4786 58.2255 -58.8533 63.0874 -179.9571 63.3385 -174.7207 -57.7652 -176.5437 -54.603 62.3525 32.6913 -148.2521 -88.7467 90.3099 151.9169 -29.0265 1.0354 179.5823 -178.0132 0.5337 -0.099 179.2889 -178.7039 0.684 -178.2905 0.9908 1.1498 -179.5689 -1.0017 179.7425 179.6265 0.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6062 LenP2D= 21305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00742 0.00929 0.01140 0.01206 0.01298 0.01358 0.01660 0.01826 0.01908 0.02168 0.02295 0.02469 0.03149 0.03762 0.04191 0.04306 0.04429 0.04767 0.05047 0.05062 0.05219 0.05449 0.05671 0.05712 0.06322 0.06920 0.07322 0.07473 0.07985 0.08646 0.08892 0.09073 0.09668 0.09999 0.10556 0.12456 0.14834 0.16004 0.16108 0.16215 0.16317 0.17069 0.21998 0.23127 0.23738 0.23999 0.24952 0.26313 0.26702 0.27562 0.28260 0.28469 0.30014 0.30879 0.32928 0.33834 0.33907 0.33957 0.33963 0.34001 0.34015 0.34026 0.34112 0.34178 0.34477 0.35012 0.35348 0.35421 0.35645 0.35663 0.38073 0.39715 0.42771 0.44271 0.53521 0.57755 0.89159 RFO step: Lambda=-1.75422987D-06. 1 2 3 0.00165535 0.00000156 0.00000000 0.00001412 0.00001408 0.00001408 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.41190 2.82502 2.61788 2.74776 2.78138 2.77619 1.93498 2.92268 2.91466 2.93073 2.09186 2.92267 2.95215 2.87295 2.08827 2.09021 2.09163 2.09058 2.08680 2.08873 2.11856 2.11832 2.08723 2.63802 2.69763 2.06587 2.73818 2.62651 2.07132 2.06580 2.15968 1.97402 2.14937 1.99289 2.00464 2.00005 1.92245 1.90401 1.91881 1.96844 1.87174 1.87744 1.89925 1.93183 1.93140 1.93535 1.88082 1.88470 1.87010 1.93691 1.92349 1.93572 1.91957 1.87856 2.01074 1.85943 1.86498 1.93235 1.94185 1.84497 1.91212 1.90111 1.97041 1.92077 1.88068 1.87832 1.91182 1.97609 1.90518 1.86725 1.91822 1.88456 2.07738 2.09066 2.11499 2.09261 2.07425 2.11633 2.07699 2.19827 2.00792 2.10340 2.08821 2.09157 2.12224 2.02723 2.13369 0.07329 -2.07700 2.24011 -3.08436 1.04855 -0.91754 -0.04110 3.11914 3.11813 -0.00482 0.00307 -3.13650 3.12872 -0.01085 -1.00624 -3.10811 1.08968 2.91542 0.81355 -1.27184 1.00344 -1.07895 3.10451 -2.91613 1.28466 -0.81507 1.09268 -1.02298 -3.10224 -1.07672 3.09081 1.01155 -3.13156 1.03596 -1.04330 -0.60721 1.50384 -2.73309 1.52453 -2.64760 -0.60135 -2.69496 -0.58390 1.46234 1.02787 3.11773 -1.12204 -1.11422 0.97564 3.01906 3.10861 -1.08471 0.95871 1.07093 -3.09585 -1.01985 -1.06001 1.05640 3.13240 3.13440 -1.03238 1.04362 -1.02325 1.12497 -3.11635 1.10555 -3.02941 -0.98754 -3.11835 -0.97013 1.07174 0.54583 -2.61468 -1.56383 1.55885 2.66244 -0.49807 0.01580 -3.12497 -3.10673 0.03568 -0.01053 3.13536 3.13022 -0.00707 -3.12331 0.01111 0.01610 -3.13266 -0.00607 -3.14005 3.13121 -0.00277 0.00010 -0.00016 0.00034 -0.00040 -0.00025 -0.00018 -0.00003 -0.00003 0.00018 0.00008 0.00001 0.00002 -0.00004 0.00007 0.00004 0.00003 0.00004 0.00004 0.00002 0.00005 0.00016 0.00015 0.00005 -0.00015 0.00024 0.00004 0.00015 -0.00009 0.00004 0.00006 -0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00006 -0.00001 -0.00005 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00008 0.00012 0.00005 0.00003 -0.00008 0.00003 -0.00007 0.00003 -0.00009 -0.00005 0.00014 0.00003 -0.00016 0.00013 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00006 0.00004 -0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 -0.00042 0.00085 -0.00087 -0.00018 -0.00007 -0.00013 -0.00002 0.00023 0.00001 -0.00015 0.00006 -0.00033 0.00016 -0.00011 0.00008 0.00003 0.00014 0.00002 0.00004 0.00012 0.00011 0.00005 -0.00065 0.00084 -0.00005 0.00102 -0.00045 0.00006 0.00000 -0.00019 0.00008 0.00009 0.00028 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0.00073 0.00102 0.00164 0.00095 0.00112 0.00174 0.00104 0.00081 0.00095 0.00033 0.00047 0.00033 0.00047 -0.00023 -0.00065 -0.00037 -0.00079 0.00022 0.00013 0.00065 0.00056 -0.00039 -0.00044 -0.00044 -0.00050 0.00013 0.00020 0.00022 0.00028 0.00038 -0.00010 0.00040 -0.00056 -0.00096 -0.00080 -0.00011 -0.00016 0.00048 0.00018 0.00011 0.00008 -0.00003 0.00002 0.00019 0.00002 0.00006 -0.00002 0.00008 0.00014 0.00035 0.00032 0.00014 -0.00004 0.00010 0.00011 -0.00006 -0.00008 0.00004 0.00013 0.00002 -0.00001 -0.00001 0.00017 0.00025 0.00019 0.00025 -0.00009 0.00007 0.00020 -0.00017 -0.00027 0.00013 -0.00021 0.00017 0.00065 -0.00038 -0.00036 -0.00038 0.00029 0.00001 -0.00005 -0.00021 0.00031 -0.00004 -0.00023 0.00005 0.00033 -0.00022 0.00011 -0.00060 -0.00026 0.00076 -0.00004 0.00017 -0.00003 0.00002 0.00061 -0.00037 -0.00012 0.00001 -0.00015 -0.00025 -0.00024 0.00048 0.00031 -0.00006 -0.00025 -0.00020 0.00008 0.00012 -0.00038 -0.00028 0.00065 0.00020 -0.00089 0.00069 -0.00151 -0.00174 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-0.00110 -0.00116 -0.00108 0.00130 0.00259 0.00166 0.00176 0.00305 0.00213 0.00156 0.00285 0.00192 0.00204 0.00201 0.00109 0.00106 0.00141 0.00138 -0.00049 -0.00113 -0.00046 -0.00109 0.00027 0.00042 0.00092 0.00108 -0.00079 -0.00067 -0.00077 -0.00065 0.00039 0.00027 0.00023 0.00011 2.41148 2.82451 2.61914 2.74633 2.78022 2.77530 1.93474 2.92251 2.91538 2.93093 2.09181 2.92282 2.95179 2.87312 2.08835 2.09031 2.09172 2.09070 2.08690 2.08891 2.11902 2.11875 2.08743 2.63733 2.69857 2.06593 2.73914 2.62597 2.07142 2.06593 2.15954 1.97408 2.14945 1.99338 2.00492 2.00031 1.92261 1.90405 1.91905 1.96845 1.87169 1.87704 1.89970 1.93151 1.93122 1.93624 1.88031 1.88437 1.86964 1.93719 1.92369 1.93556 1.91958 1.87870 2.01099 1.85931 1.86533 1.93257 1.94112 1.84501 1.91218 1.90086 1.97124 1.92031 1.88105 1.87775 1.91249 1.97671 1.90472 1.86747 1.91786 1.88384 2.07692 2.09044 2.11567 2.09290 2.07490 2.11539 2.07754 2.19761 2.00804 2.10300 2.08756 2.09261 2.12237 2.02613 2.13465 0.07174 -2.07890 2.23805 -3.08628 1.04626 -0.91997 -0.04148 3.11878 3.11817 -0.00476 0.00402 -3.13557 3.12929 -0.01030 -1.00557 -3.10676 1.09140 2.91482 0.81364 -1.27139 1.00204 -1.08150 3.10279 -2.91626 1.28338 -0.81551 1.09263 -1.02270 -3.10244 -1.07692 3.09093 1.01120 -3.13144 1.03641 -1.04333 -0.60568 1.50557 -2.73163 1.52624 -2.64569 -0.59971 -2.69377 -0.58251 1.46346 1.02833 3.11763 -1.12285 -1.11400 0.97530 3.01800 3.10916 -1.08473 0.95797 1.07028 -3.09654 -1.02047 -1.06186 1.05450 3.13058 3.13329 -1.03353 1.04254 -1.02196 1.12756 -3.11469 1.10732 -3.02635 -0.98541 -3.11680 -0.96728 1.07366 0.54787 -2.61267 -1.56273 1.55992 2.66385 -0.49669 0.01532 -3.12610 -3.10719 0.03458 -0.01026 3.13579 3.13115 -0.00599 -3.12410 0.01044 0.01533 -3.13332 -0.00568 -3.13978 3.13144 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000067 0.006522 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.404488e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 12 7 10 12 8 9 25 6 7 8 15 6 9 10 16 17 18 19 20 21 22 23 24 11 13 26 14 14 27 28 1.2763 1.4949 1.3853 1.4541 1.4718 1.4691 1.0239 1.5466 1.5424 1.5509 1.107 1.5466 1.5622 1.5203 1.1051 1.1061 1.1068 1.1063 1.1043 1.1053 1.1211 1.121 1.1045 1.396 1.4275 1.0932 1.449 1.3899 1.0961 1.0932 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 10 8 8 9 6 6 6 7 7 8 6 6 6 9 9 10 4 4 4 5 5 17 2 2 2 4 4 19 3 3 3 4 4 21 3 3 3 5 5 23 2 2 5 10 10 13 1 1 2 11 11 14 12 12 13 2 2 2 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 10 12 12 9 25 25 7 8 15 8 15 15 9 10 16 10 16 16 5 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 5 11 11 13 26 26 2 14 14 14 27 27 13 28 28 123.7407 113.103 123.1496 114.184 114.8573 114.5943 110.1482 109.0916 109.9397 112.7834 107.2428 107.5696 108.8193 110.6859 110.6613 110.8872 107.7631 107.9855 107.1487 110.9769 110.2078 110.9088 109.9831 107.6337 115.2069 106.5376 106.8553 110.7154 111.2596 105.7089 109.5565 108.9256 112.8964 110.0522 107.7551 107.6199 109.539 113.2218 109.1585 106.9856 109.9062 107.9775 119.0253 119.7858 121.18 119.8975 118.8456 121.2569 119.0027 125.9516 115.0456 120.5158 119.6457 119.8381 121.5956 116.1516 122.2515 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 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 10 10 10 12 12 12 7 7 12 12 7 7 10 10 9 9 9 25 25 25 8 8 8 25 25 25 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 9 9 16 16 2 2 5 5 10 10 26 26 1 1 2 2 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 4 19 20 4 19 20 5 11 5 11 1 14 1 14 4 21 22 4 21 22 5 23 24 5 23 24 5 17 18 5 17 18 5 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 4 17 18 4 17 18 4 17 18 3 23 24 3 23 24 3 23 24 2 11 2 11 2 11 13 26 13 26 14 27 14 27 13 28 13 28 12 28 12 4.1989 -119.0031 128.3487 -176.7207 60.0773 -52.571 -2.3549 178.7135 178.6555 -0.2762 0.1759 -179.7082 179.2625 -0.6216 -57.6534 -178.0817 62.4343 167.0414 46.613 -72.8709 57.4931 -61.8193 177.8753 -167.082 73.6055 -46.6998 62.6062 -58.6122 -177.7451 -61.6914 177.0902 57.9573 -179.4254 59.3561 -59.7768 -34.7908 86.1639 -156.5948 87.3492 -151.6961 -34.4548 -154.4099 -33.4552 83.7862 58.8925 178.6326 -64.288 -63.8403 55.8998 172.9792 178.1103 -62.1496 54.9298 61.3596 -177.3789 -58.4331 -60.734 60.5274 179.4733 179.5877 -59.1508 59.7951 -58.628 64.4561 -178.5536 63.3435 -173.5723 -56.5821 -178.6684 -55.5842 61.406 31.2738 -149.81 -89.6006 89.3157 152.5467 -28.5371 0.9055 -179.0477 -178.0026 2.0442 -0.6036 179.643 179.3484 -0.4049 -178.9523 0.6368 0.9225 -179.4884 -0.3478 -179.9116 179.4051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341638 0.000000 5.032078 3.199934 0.000000 4.317212 2.561695 2.507843 0.000000 4.859521 2.518131 2.499125 2.450267 0.000000 5.002949 2.849998 2.948752 1.523773 1.526933 0.000000 2.793707 1.469236 3.085833 1.534784 2.908544 2.486637 0.000000 5.017017 3.328489 1.462331 1.541231 2.880541 2.510254 2.558756 0.000000 5.512517 3.320071 1.465067 2.886314 1.543328 2.506735 3.563457 2.422634 0.000000 3.599550 1.399342 3.007825 2.905177 1.517465 2.505056 2.499628 3.503232 2.514382 0.000000 4.046798 2.378034 3.997553 4.248655 2.485814 3.701644 3.725618 4.746617 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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 1.13243 0.85927 0.96708 0.84439 1.26634 1.09294 1.05287 0.41293 0.23903 0.38746 1.15919 0.83094 0.82802 0.71557 0.99331 0.97657 1.12012 0.12139 0.04719 0.39723 1.15933 0.83099 0.83539 0.75541 1.18652 0.91848 0.95272 0.40573 0.06063 0.14624 1.17426 0.81410 0.72096 0.57588 0.86364 0.90026 0.87906 0.02548 0.09787 0.04541 1.17424 0.81404 0.72208 0.59548 0.85674 0.91742 0.88285 0.03824 0.17481 0.07438 1.17422 0.81417 0.71981 0.64180 0.92118 0.87061 0.89804 0.26127 0.06010 0.16913 1.17424 0.81421 0.73263 0.63662 0.84567 0.85153 0.96635 0.05207 0.12075 0.20690 1.17429 0.81419 0.73088 0.63063 0.90466 0.87065 0.87639 0.20335 0.14736 0.14240 1.17430 0.81418 0.73093 0.63249 0.92692 0.84910 0.87175 0.21337 0.11828 0.13561 1.17436 0.81395 0.76543 0.28243 0.94122 0.83890 0.79793 -0.11254 -0.19748 0.14393 1.17421 0.81412 0.73914 0.54191 0.90960 0.93922 0.83603 0.03274 0.22197 0.26863 1.17442 0.81406 0.78711 0.24352 0.85458 0.90369 0.77879 0.14764 0.05369 0.17148 1.17439 0.81406 0.75985 0.47163 0.92019 0.95884 0.75013 0.04625 0.02064 0.22399 1.17435 0.81404 0.75240 0.54775 0.92498 0.91916 0.79017 0.19452 0.00592 0.23698 0.51909 0.25953 0.51854 0.24396 0.51796 0.24374 0.51789 0.24920 0.51693 0.23787 0.51291 0.22941 0.52115 0.24438 0.52293 0.28260 0.52213 0.28312 0.52033 0.23779 0.51380 0.21673 0.51960 0.24020 0.52170 0.24800 0.51506 0.23262 5.0944 3.3473 -1.0499 6.1855 -78.7554 -84.2209 -82.0877 -9.9792 1.9808 2.3446 2.9326 -2.5329 -0.3997 -9.9792 1.9808 2.3446 -4.5861 24.6917 2.5736 16.4773 26.4414 12.6619 7.3274 -3.5341 -2.9112 -2.1841 -1844.3696 -883.8443 -367.9295 -56.7294 11.7277 -66.4818 1.2650 23.6637 4.4805 -504.1417 -369.8415 -206.6049 13.6748 6.7223 12.6632 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354330 0.000000 4.974510 3.168607 0.000000 4.211289 2.564710 2.469758 0.000000 4.856874 2.504830 2.476669 2.488899 0.000000 4.944503 2.840029 2.909416 1.546617 1.546612 0.000000 2.672032 1.494939 3.029972 1.542371 2.955039 2.532642 0.000000 4.977716 3.379561 1.471841 1.550877 2.928706 2.523155 2.576189 0.000000 5.531747 3.336510 1.469096 2.925522 1.562210 2.528107 3.598804 2.469047 0.000000 3.632043 1.385324 2.984432 2.932879 1.520297 2.522793 2.540581 3.560152 2.538766 0.000000 4.147714 2.406084 4.020812 4.328669 2.541186 3.779931 3.806282 4.850278 3.369734 1.395981 0.000000 1.276320 1.454052 4.338476 3.856697 3.873017 4.261464 2.460686 4.609682 4.624725 2.497272 2.873916 0.000000 3.671425 2.795992 4.969876 5.198884 3.849618 4.918572 4.287615 5.768851 4.602316 2.444016 1.427526 2.478228 0.000000 2.429008 2.449017 5.092526 5.012756 4.348978 5.102701 3.777320 5.669024 5.097775 2.829161 2.446338 1.448984 1.389887 0.000000 4.707053 3.436934 3.408303 1.106964 3.465196 2.187491 2.148597 2.160335 3.922047 3.943749 5.332980 4.585960 6.146765 5.845828 0.000000 5.682330 3.354278 3.413643 3.468949 1.105066 2.195284 3.958800 3.927081 2.171411 2.137751 2.646491 4.603244 4.054747 4.823605 4.338213 0.000000 4.908900 3.005170 3.936731 2.200068 2.199200 1.106093 2.779485 3.498521 3.505168 2.790493 3.908588 4.267349 4.930716 5.070469 2.537082 2.544777 0.000000 6.014707 3.918400 3.251163 2.190837 2.187954 1.106843 3.497716 2.747109 2.749050 3.482054 4.648478 5.353612 5.888252 6.169178 2.528508 2.535185 1.786136 0.000000 2.587725 2.097671 4.108031 2.193151 3.690556 3.010180 1.106288 3.484705 4.573559 3.207684 4.364642 2.676681 4.690868 4.028096 2.340694 4.563553 2.861176 3.957526 0.000000 2.482358 2.100390 3.109285 2.198527 3.761515 3.469605 1.104288 2.673113 4.047195 3.261111 4.413480 2.622784 4.701571 3.995954 2.664266 4.826444 3.850618 4.333565 1.762060 0.000000 4.898645 3.790871 2.107917 2.191446 3.912706 3.490151 2.798412 1.105307 3.406693 4.272694 5.534188 4.783881 6.260816 5.950545 2.508734 4.958525 4.355516 3.772189 3.638144 2.459842 0.000000 6.041135 4.351797 2.169595 2.173130 3.380426 2.770459 3.517988 1.121095 2.807320 4.349321 5.621748 5.655531 6.673863 6.684919 2.432687 4.198117 3.764150 2.527739 4.295285 3.712544 1.796871 0.000000 6.540207 4.310494 2.171051 3.371608 2.172608 2.764836 4.380952 2.806783 1.120969 3.479429 4.282422 5.664854 5.599300 6.161222 4.184170 2.437255 3.759447 2.518849 5.283350 4.877714 3.810744 2.682372 0.000000 5.822775 3.723252 2.107899 3.908659 2.198963 3.493020 4.310357 3.408534 1.104514 2.761005 3.141348 4.806896 4.308172 4.990913 4.953672 2.513442 4.360460 3.771719 5.307036 4.667513 4.208512 3.811200 1.800223 0.000000 5.595504 4.009015 1.023946 3.392417 3.398807 3.905006 3.888500 2.117031 2.111595 3.840962 4.708936 5.020421 5.569757 5.694802 4.233505 4.237964 4.951201 4.128571 4.978923 3.745965 2.394340 2.613986 2.617125 2.391728 0.000000 5.240207 3.388962 4.410342 4.942241 2.732424 4.125335 4.685438 5.351221 3.438384 2.148584 1.093211 3.966984 2.202826 3.440590 5.953160 2.420224 4.283018 4.806213 5.273020 5.343622 6.150519 5.972505 4.166796 3.025866 5.033899 0.000000 4.576424 3.891971 5.886131 6.266177 4.726677 5.889827 5.383638 6.786450 5.411189 3.432598 2.187959 3.468984 1.096094 2.156199 7.224064 4.755676 5.872367 6.810632 5.761220 5.773910 7.291727 7.664895 6.362487 4.955833 6.409561 2.537006 0.000000 2.680653 3.430359 6.056730 5.966860 5.441353 6.150418 4.623660 6.613534 6.148715 3.921854 3.452657 2.165841 2.179087 1.093175 6.737279 5.902904 6.068824 7.229533 4.751742 4.697822 6.785896 7.662689 7.226721 5.993360 6.589822 4.367539 2.518746 0.000000 1.2140988 0.6283639 0.5001970 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= 166 166 166 166 166 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 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= 6062 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.180934980615 -611.265351957848 -0.084416977233 -611.333049820510 -0.067697862662 -610.873572213342 0.459477607169 -611.442625419628 -0.569053206287 -611.475452028068 -0.032826608439 -611.476854195825 -0.001402167757 -611.476907930669 -0.000053734845 -611.476928441247 -0.000020510578 -611.477022955282 -0.000094514035 -611.477022818068 0.000000137214 -611.477023336739 -0.000000518671 -611.477023426006 -0.000000089267 -611.477023432784 -0.000000006778 -611.477023433341 -0.000000000557 -611.477023433440 -0.000000000099 -611.477023433465 -0.000000000025 -611.477023433465 0.000000000000 -611.477023433 18 6.092680861572e+02 -3.291682332078e+03 1.137191287682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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. 2.00429971e+00 1.31692276e+00 -4.13079630e-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 8 7 7 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 0.000913396 -0.066194846 0.002868651 0.014392994 0.016981387 -0.001971016 -0.013992814 -0.001953651 -0.001910672 -0.003410567 0.003327511 0.008358893 0.000782264 -0.001789198 0.000771635 0.004054888 -0.000158961 -0.003728279 0.000447941 -0.016193876 -0.003585254 0.002441513 -0.007910946 0.001287804 -0.001122736 0.006385714 0.006331357 0.024576261 -0.018950026 -0.005304534 -0.031834668 0.027779020 0.005519798 -0.032694028 0.054127053 0.004835819 0.011560155 0.040697342 -0.004566050 0.011409445 -0.036174252 0.000478810 0.000599891 -0.006470558 -0.000830719 -0.003986195 0.005600113 0.001658940 -0.003010212 -0.000671157 -0.005236289 0.006033889 0.002419011 -0.000759532 -0.001207109 -0.005993819 -0.004790153 -0.001680955 -0.002078837 0.004192806 -0.001148604 -0.006188890 0.003179878 0.014449573 -0.001436708 -0.009251811 0.011566881 0.007792130 -0.010298483 -0.004253979 0.004105006 0.002356015 -0.000902590 -0.000025234 0.010749219 0.005857556 0.004265033 -0.002169754 -0.005969680 0.006568839 0.000424538 -0.003872512 -0.007857198 0.001388386 0.066194846 0.014227425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.496127951716 -611.496209768276 -0.000081816560 -611.496202878662 0.000006889614 -611.496212056896 -0.000009178234 -611.496287057369 -0.000075000473 -611.496287098820 -0.000000041451 -611.496287218746 -0.000000119926 -611.496287386280 -0.000000167535 -611.496287418200 -0.000000031920 -611.496287420009 -0.000000001809 -611.496287420107 -0.000000000098 -611.496287420114 -0.000000000007 -611.496287420 12 6.084528852067e+02 -3.276561781452e+03 1.130201129976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 2818572288 MDV= 2717696353 LenX= 2717696353 LenY= 2717667688 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.708386 -14.049411 -13.988214 -9.979121 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13250 0.85921 0.96920 0.86660 1.28308 1.03291 1.06390 0.43806 0.24034 0.40777 1.15928 0.83087 0.83106 0.74289 0.98699 0.97505 1.09308 0.15720 0.04504 0.39917 1.15926 0.83117 0.82449 0.73725 1.21715 0.91949 0.93478 0.45785 0.08133 0.13000 1.17430 0.81409 0.72061 0.58322 0.85994 0.88987 0.87385 0.02959 0.10665 0.03841 1.17428 0.81404 0.72185 0.60372 0.84964 0.91062 0.87734 0.03849 0.18240 0.07331 1.17427 0.81419 0.71905 0.65228 0.91487 0.85853 0.89200 0.25122 0.05858 0.17893 1.17431 0.81419 0.73396 0.64613 0.83834 0.83111 0.96816 0.05174 0.11043 0.21383 1.17435 0.81422 0.73023 0.63941 0.89472 0.85702 0.87265 0.20271 0.13818 0.14482 1.17435 0.81422 0.73047 0.63803 0.91554 0.83808 0.86712 0.20850 0.10654 0.13755 1.17442 0.81399 0.76706 0.31811 0.93415 0.83784 0.77807 -0.10964 -0.17339 0.15086 1.17426 0.81417 0.74009 0.54498 0.89974 0.92438 0.83301 0.02316 0.21210 0.27502 1.17451 0.81404 0.78873 0.23877 0.83481 0.89030 0.77493 0.13706 0.03369 0.18531 1.17444 0.81412 0.75979 0.50045 0.91867 0.93864 0.73906 0.04336 0.03106 0.22840 1.17434 0.81413 0.74874 0.55164 0.92505 0.90414 0.79898 0.18160 -0.00674 0.25323 0.51577 0.26891 0.51576 0.25497 0.51409 0.24820 0.51345 0.26466 0.51152 0.23603 0.50895 0.23234 0.51672 0.25466 0.51291 0.29799 0.51215 0.29772 0.51627 0.25101 0.50536 0.21828 0.51535 0.25075 0.51548 0.25666 0.51071 0.24769 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 N N 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 -0.293576 -0.220628 -0.292767 -0.090517 -0.245699 -0.513924 -0.382197 -0.468316 -0.430423 0.508527 -0.440911 0.127850 -0.147986 -0.345100 0.215323 0.229276 0.237714 0.221890 0.252456 0.258718 0.228619 0.189093 0.190135 0.232723 0.276367 0.233895 0.227861 0.241599 0.00000 1.90360734e+00 1.37983681e+00 -1.75018316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8385 3.5072 -0.4449 5.9924 -80.4002 -84.8125 -80.9360 -10.4818 1.4910 1.7878 1.6493 -2.7629 1.1136 -10.4818 1.4910 1.7878 -16.1749 26.1693 10.9766 16.6945 24.0169 11.0052 7.5795 -4.7491 -1.5271 -2.8211 -1876.2443 -924.3199 -348.8122 -54.9796 -7.7804 -66.1285 0.3113 30.5298 2.4372 -510.7482 -379.5788 -212.5388 7.5982 5.3012 12.1194 0 -611.4962874 7.429E-9 1.61E-4 1.2262349,-2.0541581,0.8279233,-7.7929571,1.1085063,1.3292014 C01 [X(C11H14N2O1)] 1.9036073 1.3798368 -0.1750183 @ -0.000055551 -0.000089606 0.000022201 -0.000420757 -0.000545713 0.000139904 -0.000001505 -0.000061681 -0.000160258 0.000045717 0.000158120 -0.000004054 0.000076077 -0.000123956 0.000198789 0.000017318 -0.000095395 -0.000066312 -0.000234323 0.000038417 -0.000034047 -0.000111678 0.000343449 0.000142430 -0.000001137 -0.000350591 -0.000017942 -0.000028641 0.000587839 -0.000128640 0.000322874 -0.000209904 -0.000096951 0.000499941 0.000062525 -0.000146379 -0.000345505 -0.000166525 0.000111315 0.000008318 0.000362058 -0.000019101 0.000008473 -0.000021128 0.000013372 0.000000297 0.000054986 0.000017060 -0.000033024 0.000023207 -0.000021190 0.000034130 0.000035703 0.000005501 -0.000046565 -0.000018572 -0.000026162 0.000032626 -0.000002024 0.000018507 -0.000019707 -0.000042647 0.000031066 0.000166263 -0.000054680 -0.000026653 0.000108214 0.000123474 -0.000012851 -0.000026540 0.000009706 0.000061869 0.000014168 -0.000010228 -0.000032652 -0.000034025 0.000053828 0.000051735 0.000036520 0.000091601 -0.000017545 -0.000011980 -0.000152262 -0.000003009 176.13049999999993 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000022407 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19557.inp" -scrdir="/scratch/" chk=000022407-Freq.chk nprocshared=8 mem=21GB #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 000022407 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 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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| 0.000572 0.000161 0.016516 0.005159 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.464990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.4114880408 168 392 168 51 51 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354330 0.000000 4.974510 3.168606 0.000000 4.211289 2.564710 2.469757 0.000000 4.856874 2.504830 2.476669 2.488899 0.000000 4.944503 2.840029 2.909415 1.546617 1.546612 0.000000 2.672032 1.494939 3.029972 1.542371 2.955039 2.532642 0.000000 4.977716 3.379560 1.471841 1.550876 2.928706 2.523154 2.576189 0.000000 5.531748 3.336510 1.469095 2.925522 1.562211 2.528106 3.598803 2.469046 0.000000 3.632043 1.385324 2.984432 2.932879 1.520297 2.522793 2.540580 3.560151 2.538767 0.000000 4.147715 2.406083 4.020812 4.328669 2.541186 3.779931 3.806282 4.850278 3.369735 1.395981 0.000000 1.276320 1.454051 4.338475 3.856697 3.873017 4.261464 2.460686 4.609681 4.624725 2.497272 2.873917 0.000000 3.671426 2.795992 4.969876 5.198884 3.849618 4.918572 4.287615 5.768851 4.602317 2.444016 1.427526 2.478228 0.000000 2.429008 2.449017 5.092525 5.012756 4.348978 5.102700 3.777319 5.669023 5.097775 2.829161 2.446339 1.448984 1.389887 0.000000 4.707053 3.436935 3.408303 1.106964 3.465197 2.187491 2.148597 2.160335 3.922048 3.943750 5.332981 4.585960 6.146766 5.845829 0.000000 5.682330 3.354278 3.413642 3.468949 1.105066 2.195284 3.958799 3.927080 2.171411 2.137751 2.646492 4.603244 4.054747 4.823605 4.338213 0.000000 4.908900 3.005170 3.936731 2.200068 2.199200 1.106093 2.779485 3.498521 3.505168 2.790493 3.908588 4.267349 4.930716 5.070469 2.537083 2.544777 0.000000 6.014707 3.918400 3.251163 2.190837 2.187954 1.106844 3.497716 2.747109 2.749050 3.482055 4.648479 5.353613 5.888253 6.169179 2.528508 2.535185 1.786137 0.000000 2.587725 2.097672 4.108031 2.193152 3.690557 3.010181 1.106288 3.484705 4.573560 3.207684 4.364642 2.676680 4.690868 4.028095 2.340695 4.563554 2.861177 3.957527 0.000000 2.482357 2.100391 3.109285 2.198527 3.761516 3.469606 1.104289 2.673114 4.047196 3.261111 4.413480 2.622783 4.701571 3.995953 2.664267 4.826444 3.850619 4.333565 1.762060 0.000000 4.898645 3.790870 2.107917 2.191446 3.912706 3.490151 2.798412 1.105308 3.406693 4.272694 5.534188 4.783880 6.260816 5.950544 2.508735 4.958524 4.355516 3.772189 3.638144 2.459842 0.000000 6.041135 4.351798 2.169596 2.173130 3.380427 2.770460 3.517988 1.121096 2.807321 4.349322 5.621749 5.655532 6.673864 6.684920 2.432688 4.198118 3.764151 2.527740 4.295285 3.712545 1.796871 0.000000 6.540207 4.310494 2.171051 3.371608 2.172608 2.764835 4.380952 2.806783 1.120969 3.479429 4.282422 5.664854 5.599300 6.161222 4.184171 2.437255 3.759448 2.518850 5.283350 4.877714 3.810744 2.682373 0.000000 5.822776 3.723252 2.107899 3.908659 2.198963 3.493019 4.310357 3.408533 1.104514 2.761005 3.141349 4.806896 4.308173 4.990913 4.953673 2.513441 4.360460 3.771719 5.307037 4.667513 4.208512 3.811200 1.800222 0.000000 5.595505 4.009015 1.023947 3.392417 3.398808 3.905006 3.888500 2.117031 2.111595 3.840963 4.708937 5.020421 5.569758 5.694802 4.233505 4.237964 4.951202 4.128571 4.978923 3.745965 2.394340 2.613987 2.617125 2.391729 0.000000 5.240207 3.388962 4.410342 4.942241 2.732424 4.125335 4.685438 5.351221 3.438385 2.148584 1.093211 3.966984 2.202827 3.440591 5.953161 2.420225 4.283018 4.806213 5.273020 5.343622 6.150519 5.972506 4.166795 3.025865 5.033899 0.000000 4.576424 3.891971 5.886130 6.266177 4.726676 5.889826 5.383638 6.786449 5.411189 3.432598 2.187959 3.468984 1.096094 2.156199 7.224065 4.755676 5.872367 6.810632 5.761220 5.773910 7.291726 7.664895 6.362486 4.955833 6.409561 2.537006 0.000000 2.680654 3.430360 6.056730 5.966861 5.441353 6.150418 4.623660 6.613534 6.148716 3.921854 3.452657 2.165841 2.179087 1.093175 6.737280 5.902904 6.068824 7.229534 4.751742 4.697822 6.785896 7.662689 7.226721 5.993361 6.589822 4.367540 2.518746 0.000000 C11H14N2O 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 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,6,8,9,7,4,5,10,12,3,2,1/CRV:1.3,2.3,3.3,10.3,11.3,14.1/rA:28O1NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s3s4;s3s5;s2s5;s10;s1s2;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2140989 0.6283640 0.5001970 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= 6062 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.04D-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= 166 166 166 166 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.215229677331 -611.281884110902 -0.066654433571 -611.326742777018 -0.044858666115 -610.907566312792 0.419176464226 -611.473185968740 -0.565619655948 -611.493108650927 -0.019922682187 -611.496044858605 -0.002936207678 -611.496203500783 -0.000158642178 -611.496224170914 -0.000020670131 -611.496226255374 -0.000002084459 -611.496268751180 -0.000042495806 -611.496269011962 -0.000000260782 -611.496268975510 0.000000036452 -611.496269129675 -0.000000154165 -611.496269136937 -0.000000007262 -611.496269137129 -0.000000000192 -611.496269137306 -0.000000000177 -611.496269137315 -0.000000000010 -611.496269137339 -0.000000000024 -611.496269137 19 6.084529718865e+02 -3.276561882786e+03 1.130201153721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 2818572288 MDV= 2717696073 LenX= 2717696073 LenY= 2717667408 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 6.86D-15 1.15D-09 XBig12= 2.98D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.09D+02 2.07D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 4.48D-01 5.52D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 2.27D-04 1.12D-03. 51 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 2.26D-08 1.48D-05. 3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 4.55D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 1.01D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.402 1.164 141.855 7.826 -2.289 89.005 262.276 -15.853 309.798 25.374 -13.605 147.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.300S 2017-04-30T13:40:36.000+02:00 -18.70839 -14.04941 -13.98821 -9.97912 -9.95588 -9.93354 -9.93096 -9.92897 -9.92395 -9.91748 -9.91376 -9.90835 -9.89919 -9.89576 -0.92851 -0.86957 -0.83613 -0.75012 -0.73861 -0.71175 -0.66188 -0.63589 -0.59027 -0.57488 -0.56429 -0.55259 -0.47917 -0.47694 -0.45679 -0.44296 -0.42450 -0.41574 -0.40701 -0.40279 -0.38243 -0.37840 -0.37344 -0.36169 -0.35153 -0.34353 -0.33164 -0.31855 -0.31617 -0.29298 -0.29056 -0.28294 -0.27373 -0.24795 -0.18627 -0.18033 -0.17063 -0.05841 -0.01526 0.05385 0.08034 0.08338 0.08613 0.09373 0.09804 0.10874 0.11471 0.12765 0.13165 0.13330 0.13901 0.14617 0.15159 0.15558 0.16977 0.17965 0.18471 0.18886 0.19236 0.19970 0.20981 0.21930 0.23119 0.23487 0.23685 0.25426 0.26706 0.27463 0.27996 0.28854 0.30704 0.31082 0.31916 0.32640 0.33235 0.35202 0.35851 0.36156 0.37113 0.37972 0.38473 0.40074 0.40179 0.41092 0.42259 0.43186 0.44570 0.45746 0.46347 0.47256 0.47458 0.47765 0.50415 0.51763 0.53074 0.54194 0.57116 0.57877 0.58339 0.60139 0.62229 0.63758 0.68924 0.71505 0.73170 0.75889 0.79034 0.80404 0.82357 0.84723 0.88107 0.89207 0.90924 0.91992 0.94620 0.95257 0.97071 0.97788 0.99982 1.01916 1.02999 1.04993 1.07410 1.08163 1.12248 1.12516 1.13295 1.14745 1.16975 1.17292 1.22668 1.24784 1.29808 1.33247 1.37440 1.42965 1.46781 1.52327 1.57534 1.73775 22.34383 22.47735 22.50989 22.54002 22.57700 22.61362 22.63360 22.65817 22.67424 22.68820 22.75733 31.48975 31.54024 41.60044 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 N N 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 -0.293576 -0.220615 -0.292753 -0.090571 -0.245759 -0.513793 -0.382150 -0.468340 -0.430422 0.508481 -0.440871 0.127843 -0.147978 -0.345098 0.215327 0.229283 0.237692 0.221857 0.252451 0.258707 0.228628 0.189094 0.190132 0.232719 0.276363 0.233886 0.227858 0.241603 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 N N C C C C C C C C C C C -0.293576 -0.220615 -0.016390 0.124756 -0.016475 -0.054243 0.129008 -0.050617 -0.007571 0.508481 -0.206985 0.127843 0.079879 -0.103495 0.00000 1.89832819e+00 -1.38269825e+00 2.06882447e-01 1.53401862e+02 1.16355042e+00 1.41854774e+02 7.82639602e+00 -2.28898734e+00 8.90047550e+01 -5.4634 -0.0009 -0.0005 -0.0004 11.8354 21.0651 73.6573 84.5042 177.2404 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 73.5939 84.3509 177.2337 209.5727 237.9825 268.6119 326.1390 341.7443 363.2240 408.8495 437.8438 470.6306 486.9759 502.1273 540.2982 588.5616 612.2802 641.7958 705.6363 729.6699 756.7218 787.8932 803.3638 848.8014 858.7093 861.6768 895.7966 913.7436 957.3457 965.1654 976.2107 997.7683 1024.4491 1056.7773 1084.7404 1094.3022 1096.2723 1118.7246 1126.5256 1157.5001 1188.7393 1197.6573 1210.8442 1218.9594 1231.8360 1257.5841 1264.4971 1300.9278 1309.7330 1336.3823 1342.4964 1347.2628 1357.7428 1382.4873 1398.6717 1430.1986 1443.6346 1463.3328 1467.1798 1480.1120 1483.4889 1547.2839 1560.2979 1644.7160 2837.3067 2844.9907 2988.5185 2999.6016 3017.3807 3027.1529 3035.1570 3044.5803 3051.0242 3057.0496 3132.7381 3165.2061 3182.6273 3504.3212 3.4341 5.2325 3.2060 3.2688 3.8329 4.2424 2.8337 2.3889 3.1925 2.2008 2.4217 2.5098 3.2103 3.9228 4.8667 3.2467 4.0297 4.5573 3.9054 2.1865 4.0131 1.9531 3.3846 1.8491 2.2570 2.9196 2.4976 1.7385 1.8150 2.0456 1.3056 2.6277 2.9755 2.2765 1.7020 1.7150 1.8971 1.5732 1.5348 1.3980 2.4865 1.6639 1.5849 1.3372 1.4309 1.2540 1.2715 1.7480 1.5902 1.4141 1.5159 1.6376 1.5780 1.4406 2.0961 1.6745 1.3550 1.0979 1.0896 1.1014 1.4600 6.3795 7.3855 7.6171 1.0719 1.0701 1.0621 1.0664 1.0800 1.0855 1.0884 1.0900 1.1025 1.1005 1.0884 1.0935 1.0966 1.0762 0.0110 0.0219 0.0593 0.0846 0.1279 0.1803 0.1776 0.1644 0.2482 0.2167 0.2735 0.3275 0.4485 0.5827 0.8370 0.6626 0.8901 1.1060 1.1457 0.6859 1.3539 0.7144 1.2870 0.7849 0.9806 1.2772 1.1808 0.8552 0.9801 1.1227 0.7331 1.5413 1.8399 1.4979 1.1800 1.2100 1.3433 1.1601 1.1475 1.1035 2.0702 1.4062 1.3691 1.1707 1.2793 1.1685 1.1978 1.7430 1.6072 1.4880 1.6097 1.7513 1.7139 1.6222 2.4160 2.0180 1.6639 1.3851 1.3820 1.4216 1.8931 8.9986 10.5936 12.1401 5.0840 5.1031 5.5888 5.6533 5.7935 5.8607 5.9074 5.9529 6.0466 6.0594 6.2932 6.4544 6.5442 7.7868 0.0966 2.1845 6.0782 0.7993 0.7212 4.4496 6.8443 3.1946 1.5330 1.1609 33.7454 23.6360 1.5956 15.9778 20.9781 17.0443 6.0344 0.4876 0.5655 17.7523 2.9960 57.2208 16.0969 2.2146 1.2911 3.8563 6.1027 1.1072 5.2515 3.4246 0.8058 5.1262 0.3708 1.5029 6.1508 24.2191 11.8399 6.4909 23.3864 4.0306 12.2437 10.5307 1.1962 2.9134 7.1585 8.0127 9.9459 4.2266 16.2347 1.1687 1.6805 10.6720 13.8978 0.1919 1.7483 13.9843 7.3843 5.5827 8.9885 6.8479 11.4796 121.5839 165.8418 235.9254 59.9576 231.9118 26.6082 6.2481 56.2351 41.5299 43.7553 21.9270 29.9318 16.5185 19.3442 9.1066 7.8481 0.9635 8 7 7 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 0.03 0.01 -0.01 0.02 0.02 0.09 -0.18 -0.06 -0.01 0.02 0.01 -0.02 0.02 0.01 0.09 0.10 0.02 0.00 -0.01 0.02 0.19 -0.15 -0.01 -0.12 -0.06 -0.03 0.04 0.02 0.02 0.09 0.04 0.01 0.00 0.04 0.00 -0.03 0.07 0.00 -0.14 0.07 -0.01 -0.16 0.10 0.01 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