Gaussian 09 GINC-KIMIK2102 CBGUSER 000134386 EM64L-G09RevD.01 12-Jul-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 226.16599999999988 0 1 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28511.inp" -scrdir="/scratch/" chk=000134386.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 000134386 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 15 16 17 18 18 18 13 38 16 39 7 12 15 5 7 9 19 6 20 21 8 13 22 11 11 14 23 10 24 25 12 26 27 28 29 30 16 17 31 18 32 33 17 34 35 36 37 1.3797 0.9722 1.3781 0.9731 1.4084 1.4697 1.4652 1.536 1.5242 1.5334 1.1004 1.536 1.0991 1.098 1.5566 1.5144 1.0999 1.3506 1.5109 1.5159 1.1002 1.5196 1.0977 1.0966 1.5196 1.0971 1.0956 1.0865 1.0965 1.0971 1.3432 1.3411 1.0869 1.5193 1.0968 1.0965 1.4444 1.0848 1.0899 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 16 7 7 12 5 5 5 7 7 9 4 4 4 6 6 20 5 5 5 8 8 13 3 3 4 6 6 6 11 11 14 4 4 4 10 10 24 9 9 9 12 12 26 7 7 8 3 3 3 10 10 29 1 1 6 8 8 17 3 3 3 18 18 32 2 2 13 14 14 16 15 15 15 35 35 36 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 38 39 12 15 15 7 9 19 9 19 19 6 20 21 20 21 21 8 13 22 13 22 22 4 11 11 11 14 23 14 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 28 10 29 30 29 30 30 6 16 16 17 31 31 18 32 33 32 33 33 13 17 17 16 34 34 35 36 37 36 37 37 108.3768 107.9033 122.0742 122.1306 114.1256 113.2133 109.3351 107.6001 112.8844 106.1979 107.2574 111.1107 109.9209 109.0476 110.1343 110.0883 106.4232 110.919 109.2719 108.2969 112.9268 106.871 108.3999 116.8187 124.2658 118.896 113.3626 112.8964 107.3557 110.7076 106.1046 105.8286 109.8519 110.6436 110.016 109.7945 109.4153 107.0725 110.043 109.7866 110.0599 109.9588 109.7831 107.1645 126.5288 120.0267 113.3836 112.3848 110.6935 108.589 108.0372 109.8584 107.146 115.1041 122.8112 122.0846 122.1964 119.004 118.7277 111.1798 110.7501 110.2581 107.806 110.5787 106.1227 121.7876 117.1664 121.0378 120.9484 120.5082 118.5099 115.3113 110.6753 109.2499 107.576 106.2748 107.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 38 38 39 39 12 12 15 15 7 7 7 15 15 15 7 7 7 12 12 12 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 5 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 13 13 13 22 22 22 5 5 8 8 22 22 3 3 4 4 6 6 14 14 23 23 6 6 11 11 23 23 4 4 4 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 1 1 6 6 8 8 31 31 3 3 3 32 32 32 33 33 33 2 2 13 13 1 1 2 2 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 16 16 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 6 16 13 17 4 11 4 11 10 29 30 10 29 30 18 32 33 18 32 33 6 20 21 6 20 21 6 20 21 3 11 3 11 3 11 10 24 25 10 24 25 10 24 25 8 13 22 8 13 22 8 13 22 11 14 23 11 14 23 11 14 23 1 16 1 16 1 16 8 28 8 28 7 28 7 28 7 28 17 31 17 31 17 31 12 26 27 12 26 27 12 26 27 3 29 30 3 29 30 3 29 30 2 17 2 17 16 34 16 34 35 36 37 35 36 37 35 36 37 14 34 14 34 -0.3244 179.8172 0.5569 179.5281 27.1962 -154.4337 -168.3993 9.9708 -35.8822 -156.7819 85.8615 158.5632 37.6634 -79.6931 58.5878 178.4222 -64.4246 -135.8667 -16.0323 101.1209 -51.2144 70.9526 -172.7348 -178.0059 -55.8388 60.4737 65.8173 -172.0157 -55.7032 -159.2701 22.2685 -34.3759 147.1626 82.8779 -95.5835 178.5432 57.1593 -60.9488 51.5652 -69.8187 172.0732 -65.0621 173.554 55.4459 57.6395 -177.2294 -59.3376 -64.4036 60.7275 178.6193 178.5494 -56.3195 61.5723 -35.1902 91.7197 -152.0354 -158.237 -31.3272 84.9177 82.6582 -150.432 -34.1871 78.4319 -101.7086 -157.6108 22.2487 -39.3953 140.4642 -178.2619 4.7737 0.0766 -176.8878 6.7745 -176.0887 -121.2773 55.8595 124.3511 -58.5121 21.8841 -161.2432 150.1891 -32.9382 -95.2657 81.607 -60.696 60.4617 178.1884 61.1954 -177.6469 -59.9201 178.4333 -60.4091 57.3177 51.6822 174.0964 -69.3357 -69.3723 53.0419 169.6098 172.9634 -64.6224 51.9455 -1.1535 179.9147 178.9979 0.066 0.4386 178.3012 -176.4424 1.4202 -69.9902 52.3882 170.4375 168.4409 -69.1807 48.8687 52.8378 175.2162 -66.7345 168.2009 -9.7035 -12.8196 169.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10336 LenP2D= 33931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.31D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00329 0.00520 0.00600 0.00724 0.00844 0.00880 0.01179 0.01220 0.01374 0.01429 0.01560 0.01608 0.01659 0.01998 0.02090 0.02162 0.02476 0.02678 0.03171 0.03190 0.03618 0.04037 0.04234 0.04439 0.04740 0.04805 0.04932 0.05086 0.05141 0.05519 0.05536 0.05604 0.05635 0.05743 0.05805 0.06023 0.06175 0.06796 0.07470 0.07902 0.07942 0.07974 0.08061 0.09398 0.09561 0.09626 0.11667 0.11981 0.13105 0.14739 0.15400 0.15885 0.15949 0.15987 0.16021 0.16066 0.16286 0.16360 0.16573 0.17527 0.18713 0.19899 0.20737 0.21778 0.22273 0.23142 0.23909 0.24786 0.24900 0.26924 0.27274 0.27969 0.28339 0.28531 0.29424 0.29925 0.30120 0.30445 0.30961 0.31233 0.33645 0.33672 0.33717 0.33790 0.33908 0.33935 0.33960 0.34020 0.34062 0.34074 0.34077 0.34155 0.34182 0.34205 0.34263 0.34890 0.35020 0.35188 0.35426 0.35739 0.36736 0.38005 0.45666 0.46712 0.50325 0.52890 0.52903 0.53640 0.54587 0.56156 RFO step: Lambda=-1.34433790D-07. 1 2 3 0.00155859 0.00000255 0.00000000 0.00000262 0.00000153 0.00000153 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 R35 R36 R37 R38 R39 R40 R41 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69961 1.86749 2.66080 1.87663 2.68713 2.80975 2.79769 2.91500 2.90485 2.92576 2.10464 2.93206 2.09258 2.09249 2.94525 2.86033 2.10448 2.59771 2.87690 2.89977 2.11167 2.90756 2.09643 2.09200 2.90484 2.09318 2.09129 2.07187 2.08991 2.11170 2.58627 2.57885 2.07180 2.91784 2.08891 2.10396 2.76713 2.06992 2.08400 2.08635 2.09040 1.92745 1.88870 2.08139 2.07490 1.99953 1.94589 1.93675 1.89137 1.95622 1.86318 1.86595 1.94013 1.91884 1.91205 1.89545 1.92270 1.87342 1.91889 1.95206 1.87821 1.93512 1.86641 1.91026 2.01880 2.14942 2.11162 1.94737 1.96057 1.86493 1.95487 1.88795 1.84115 1.92330 1.91005 1.90991 1.91499 1.93637 1.86832 1.91487 1.91536 1.94004 1.91014 1.90358 1.87935 2.18740 2.09711 1.99863 1.96161 1.88146 1.93198 1.91607 1.90028 1.87022 2.09249 2.03904 2.13114 2.11429 2.05410 2.11343 1.97060 1.87640 1.93926 1.89890 1.92327 1.85041 2.14471 2.03217 2.10556 2.09638 2.14004 2.04676 1.94051 1.92438 1.92841 1.88500 1.89006 1.89413 0.65028 -2.70295 -0.01103 3.08918 0.67647 -2.55226 -3.01387 0.04058 -0.77160 -2.88542 1.35746 2.89612 0.78229 -1.25801 1.33877 -2.84985 -0.83232 -2.32685 -0.23229 1.78524 -0.85683 1.24254 -2.98588 -3.05076 -0.95138 1.10338 1.18873 -2.99508 -0.94032 -2.92308 0.30362 -0.73996 2.48673 1.29755 -1.75895 3.10997 1.00271 -1.03948 0.92182 -1.18543 3.05556 -1.11402 3.06191 1.01972 1.10348 -3.02195 -0.92333 -1.00968 1.14808 -3.03649 -3.05686 -0.89910 1.19952 -0.74897 1.46289 -2.80929 -2.91659 -0.70473 1.30628 1.28524 -2.78608 -0.77508 1.30399 -1.61447 -2.83061 0.53412 -0.77580 2.58893 -3.03081 0.09933 0.01916 -3.13389 0.21305 -2.91766 -2.00192 1.15056 2.25950 -0.87120 0.51610 -2.68093 2.72392 -0.47310 -1.50928 1.57688 -1.01978 1.07955 -3.12665 1.08452 -3.09934 -1.02235 -3.13783 -1.03850 1.03849 0.92415 3.01802 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0.00036 0.00114 0.00030 0.00115 0.00031 0.00026 0.00019 0.00043 0.00036 0.00052 0.00045 -0.00039 -0.00052 -0.00052 -0.00021 -0.00035 -0.00034 -0.00026 -0.00039 -0.00039 0.00029 0.00025 0.00039 0.00040 0.00037 0.00051 0.00042 0.00038 0.00052 0.00146 0.00135 0.00008 -0.00003 0.00001 -0.00006 0.00008 0.00001 0.00015 0.00012 0.00014 0.00002 -0.00001 0.00001 -0.00032 -0.00036 -0.00034 -0.00025 -0.00018 -0.00015 -0.00009 2.69995 1.86749 2.66055 1.87661 2.68696 2.80983 2.79783 2.91511 2.90496 2.92558 2.10469 2.93205 2.09256 2.09245 2.94545 2.86019 2.10446 2.59772 2.87685 2.89973 2.11171 2.90761 2.09642 2.09199 2.90474 2.09319 2.09128 2.07185 2.08989 2.11165 2.58636 2.57891 2.07180 2.91778 2.08885 2.10387 2.76707 2.06991 2.08401 2.08636 2.09043 1.92721 1.88888 2.08180 2.07483 1.99958 1.94598 1.93682 1.89104 1.95665 1.86289 1.86592 1.94002 1.91899 1.91188 1.89559 1.92265 1.87348 1.91886 1.95239 1.87812 1.93487 1.86625 1.91045 2.01894 2.14938 2.11149 1.94751 1.96051 1.86478 1.95490 1.88805 1.84108 1.92320 1.91028 1.90983 1.91491 1.93644 1.86829 1.91477 1.91534 1.94014 1.91009 1.90369 1.87931 2.18736 2.09727 1.99851 1.96158 1.88140 1.93187 1.91614 1.90035 1.87027 2.09236 2.03871 2.13134 2.11435 2.05414 2.11333 1.97049 1.87652 1.93888 1.89897 1.92339 1.85061 2.14454 2.03245 2.10545 2.09631 2.13995 2.04693 1.94057 1.92438 1.92862 1.88495 1.88993 1.89404 0.65736 -2.69717 -0.01164 3.08868 0.67466 -2.55452 -3.01488 0.03913 -0.77083 -2.88470 1.35822 2.89616 0.78229 -1.25798 1.34036 -2.84816 -0.83052 -2.32439 -0.22972 1.78792 -0.85735 1.24223 -2.98614 -3.05196 -0.95238 1.10244 1.18772 -2.99589 -0.94107 -2.92200 0.30512 -0.73839 2.48873 1.29914 -1.75692 3.11001 1.00276 -1.03948 0.92136 -1.18588 3.05506 -1.11435 3.06159 1.01935 1.10325 -3.02229 -0.92330 -1.01012 1.14753 -3.03666 -3.05742 -0.89977 1.19922 -0.74915 1.46282 -2.80957 -2.91699 -0.70502 1.30577 1.28485 -2.78637 -0.77558 1.30277 -1.61424 -2.83181 0.53436 -0.77723 2.58894 -3.03230 0.09872 0.01721 -3.13495 0.21425 -2.91730 -2.00078 1.15086 2.26066 -0.87089 0.51636 -2.68074 2.72435 -0.47274 -1.50876 1.57733 -1.02017 1.07903 -3.12717 1.08430 -3.09969 -1.02270 -3.13808 -1.03889 1.03810 0.92444 3.01827 -1.22242 -1.17795 0.91588 2.95838 3.05336 -1.13599 0.90650 0.08450 -3.01414 3.00803 -0.09062 -0.06544 3.07892 3.13354 -0.00529 -1.00514 1.08502 -3.10436 -3.08687 -0.99671 1.09710 1.17420 -3.01883 -0.92502 3.00858 -0.13563 -0.17330 2.96568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000012 0.008646 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.728426e-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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 15 16 17 18 18 18 13 38 16 39 7 12 15 5 7 9 19 6 20 21 8 13 22 11 11 14 23 10 24 25 12 26 27 28 29 30 16 17 31 18 32 33 17 34 35 36 37 1.4286 0.9882 1.408 0.9931 1.422 1.4869 1.4805 1.5426 1.5372 1.5482 1.1137 1.5516 1.1073 1.1073 1.5586 1.5136 1.1136 1.3747 1.5224 1.5345 1.1174 1.5386 1.1094 1.107 1.5372 1.1077 1.1067 1.0964 1.1059 1.1175 1.3686 1.3647 1.0963 1.5441 1.1054 1.1134 1.4643 1.0954 1.1028 1.104 1.1062 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 16 7 7 12 5 5 5 7 7 9 4 4 4 6 6 20 5 5 5 8 8 13 3 3 4 6 6 6 11 11 14 4 4 4 10 10 24 9 9 9 12 12 26 7 7 8 3 3 3 10 10 29 1 1 6 8 8 17 3 3 3 18 18 32 2 2 13 14 14 16 15 15 15 35 35 36 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 38 39 12 15 15 7 9 19 9 19 19 6 20 21 20 21 21 8 13 22 13 22 22 4 11 11 11 14 23 14 23 23 10 24 25 24 25 25 12 26 27 26 27 27 8 28 28 10 29 30 29 30 30 6 16 16 17 31 31 18 32 33 32 33 33 13 17 17 16 34 34 35 36 37 36 37 37 110.4347 108.2146 119.2548 118.8828 114.5647 111.4912 110.9677 108.3675 112.0831 106.7524 106.9108 111.1615 109.9415 109.5522 108.6012 110.1629 107.3392 109.9441 111.8447 107.6136 110.8741 106.9377 109.4499 115.6685 123.1528 120.9871 111.5761 112.3324 106.8528 112.0057 108.1718 105.4904 110.1972 109.4379 109.4299 109.7207 110.9459 107.0468 109.714 109.7421 111.1558 109.4427 109.0673 107.6789 125.3286 120.1555 114.513 112.3918 107.7998 110.6943 109.7826 108.878 107.1554 119.8906 116.8286 122.1056 121.1402 117.6915 121.0904 112.9068 107.5099 111.1114 108.7992 110.1952 106.0205 122.8828 116.4346 120.6398 120.1136 122.6155 117.2707 111.1828 110.2591 110.4895 108.0028 108.2927 108.5255 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 38 39 39 12 12 15 15 7 7 7 15 15 15 7 7 7 12 12 12 7 7 7 9 9 9 19 19 19 5 5 9 9 19 19 5 5 5 7 7 7 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 13 13 13 22 22 22 5 5 8 8 22 22 3 3 4 4 6 6 14 14 23 23 6 6 11 11 23 23 4 4 4 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 1 1 6 6 8 8 31 31 3 3 3 32 32 32 33 33 33 2 2 13 1 1 2 2 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 13 13 16 16 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 6 16 13 17 4 11 4 11 10 29 30 10 29 30 18 32 33 18 32 33 6 20 21 6 20 21 6 20 21 3 11 3 11 3 11 10 24 25 10 24 25 10 24 25 8 13 22 8 13 22 8 13 22 11 14 23 11 14 23 11 14 23 1 16 1 16 1 16 8 28 8 28 7 28 7 28 7 28 17 31 17 31 17 31 12 26 27 12 26 27 12 26 27 3 29 30 3 29 30 3 29 30 2 17 2 17 16 34 16 34 35 36 37 35 36 37 35 36 37 14 34 14 37.2582 -154.8675 -0.6322 176.9971 38.7591 -146.2339 -172.6818 2.3253 -44.2092 -165.3227 77.7767 165.9354 44.822 -72.0786 76.7059 -163.2841 -47.6884 -133.3189 -13.309 102.2868 -49.0928 71.1925 -171.0786 -174.7955 -54.5101 63.2188 68.1094 -171.6053 -53.8764 -167.4799 17.3959 -42.3965 142.4793 74.3439 -100.7803 178.188 57.451 -59.5578 52.8166 -67.9204 175.0708 -63.8286 175.4345 58.4256 63.2245 -173.1449 -52.9027 -57.8507 65.7799 -173.9779 -175.1453 -51.5147 68.7275 -42.9129 83.8174 -160.9606 -167.1081 -40.3778 74.8443 73.6389 -159.6308 -44.4087 74.7131 -92.5023 -162.1818 30.6029 -44.4501 148.3346 -173.6524 5.6912 1.0975 -179.5589 12.2067 -167.1695 -114.7014 65.9224 129.46 -49.9163 29.5702 -153.606 156.0693 -27.1068 -86.4753 90.3486 -58.4289 61.8538 -179.1437 62.1383 -177.579 -58.5765 -179.7842 -59.5015 59.501 52.9499 172.9198 -70.0618 -67.5147 52.4552 169.4736 174.9205 -65.1096 51.9088 4.7577 -172.7749 172.3425 -5.1901 -3.7498 176.4125 179.5344 -0.3033 -57.599 62.1601 -177.8746 -176.8658 -57.1067 62.8586 67.2951 -172.9458 -52.9805 172.3935 -7.7603 -9.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816891 0.000000 6.685833 7.748034 0.000000 4.476201 6.016497 2.498765 0.000000 3.119578 4.572170 3.812713 1.535971 0.000000 2.443339 3.779138 4.358372 2.533389 1.536019 0.000000 5.310815 6.380105 1.408388 1.524216 2.554995 2.955814 0.000000 3.775164 4.254280 3.861698 2.988850 2.547529 1.556639 2.556564 0.000000 5.476835 6.975073 2.870468 1.533370 2.504001 3.877457 2.547978 4.382052 0.000000 6.821898 8.364838 2.483993 2.498603 3.850772 5.030905 2.915547 5.273497 1.519612 0.000000 4.996739 5.649984 2.439164 2.477248 2.835919 2.563435 1.350571 1.510889 3.727060 4.261409 0.000000 7.394362 8.576545 1.469693 2.943128 4.332919 5.265194 2.518304 5.049338 2.490232 1.519602 3.742000 0.000000 1.379666 2.377749 5.794102 3.859036 2.487648 1.514432 4.388956 2.559946 4.991220 6.307581 3.873211 6.628860 0.000000 4.213875 3.636334 4.775221 4.082633 3.375112 2.560744 3.593555 1.515939 5.243768 6.230254 2.490106 5.880092 2.838273 0.000000 7.743456 8.560671 1.465154 3.868300 5.062946 5.322906 2.514993 4.461086 4.327514 3.777312 2.957760 2.463121 6.741944 5.229689 0.000000 2.390823 1.378139 6.392646 4.755653 3.398047 2.501740 5.021283 2.891986 5.818514 7.140948 4.276619 7.277016 1.343202 2.424282 7.194506 0.000000 3.713013 2.408974 5.907089 4.797420 3.707807 2.892708 4.650484 2.502633 5.854573 7.038678 3.703052 6.880402 2.427146 1.341116 6.497633 1.444373 0.000000 7.756628 8.699137 2.462431 4.371175 5.486263 5.382012 3.050107 4.446707 5.178118 4.702772 3.130697 3.656646 6.815334 5.401271 1.519330 7.332546 6.709928 0.000000 4.525776 6.461661 2.907100 1.100404 2.142948 2.790669 2.114210 3.408379 2.136177 2.743241 2.987845 3.370292 4.144536 4.726264 4.182239 5.227458 5.439631 4.378624 0.000000 3.545059 4.354153 4.055461 2.172039 1.099136 2.174799 2.896844 2.825657 2.707340 4.116760 3.086338 4.460826 2.737574 3.162062 5.258024 3.253730 3.353722 5.900151 3.057248 0.000000 2.824555 4.733867 4.634341 2.160001 1.098001 2.173365 3.485597 3.503017 2.731322 4.142307 3.890109 4.943778 2.700836 4.305677 5.967855 3.771509 4.406439 6.366654 2.431098 1.759583 0.000000 2.573419 4.454617 4.548765 2.746735 2.151757 1.099943 3.236605 2.151007 4.166512 5.155827 2.963830 5.486559 2.134240 3.419755 5.480405 3.293587 3.818288 5.295154 2.550622 3.068641 2.495865 0.000000 4.055586 4.568080 4.422876 3.757781 3.426903 2.157630 3.233264 1.100214 5.241180 6.004973 2.101303 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2.467055 1.764444 0.000000 5.909931 6.245488 2.697907 3.477611 3.898834 3.525739 2.114995 2.183208 4.595248 4.914465 1.086528 4.087989 4.713244 2.749404 2.644366 4.910363 4.081231 2.706698 3.957573 4.027123 4.966658 3.897931 2.461924 4.689440 5.536494 5.215672 5.896586 0.000000 8.357616 9.617912 2.121610 3.889527 5.347724 6.210562 3.393032 5.936264 3.427840 2.131514 4.554537 1.096499 7.621933 6.818349 2.588570 8.300353 7.881626 3.677302 4.114385 5.542296 5.917112 6.321653 6.512240 3.753983 4.256456 2.417967 2.490187 4.755791 0.000000 7.720761 8.606221 2.095656 3.447004 4.610172 5.622199 2.986241 5.325984 2.808237 2.155373 4.054864 1.097149 6.867874 5.894543 2.867063 7.354275 6.836187 4.279842 4.117946 4.470581 5.263165 6.031632 6.125015 2.609124 3.781389 3.059380 2.436752 4.311068 1.765040 0.000000 5.300255 4.491645 4.814680 4.662186 4.202365 3.543524 3.864325 2.253292 5.725156 6.545446 2.699621 5.951471 3.923802 1.086923 5.001134 3.404813 2.093146 5.226998 5.368310 3.886809 5.205261 4.349648 2.687046 5.474202 6.505718 7.043555 7.415412 2.538255 6.823961 5.856533 0.000000 8.710465 9.597077 2.118598 4.606533 5.917633 6.319039 3.419773 5.537474 4.779077 3.907107 4.029779 2.496214 7.753389 6.289969 1.096839 8.234593 7.541852 2.128523 4.866435 6.092257 6.751638 6.444514 5.887927 5.003686 5.777555 4.110572 4.535088 3.728300 2.169164 2.857216 6.026579 0.000000 7.894018 8.342430 2.112196 4.306071 5.275332 5.462658 2.854716 4.396065 4.780645 4.437470 2.953474 3.061049 6.763435 4.853995 1.096454 7.012106 6.126938 2.163716 4.818835 5.275716 6.271020 5.796680 4.788406 4.780370 5.861664 4.856893 5.194629 2.369646 3.331444 3.097455 4.424757 1.753054 0.000000 4.565168 2.612123 6.694106 5.742880 4.662901 3.966776 5.523073 3.493371 6.687414 7.865900 4.557674 7.627793 3.381815 2.110104 7.190442 2.181463 1.084806 7.471570 6.455995 4.147343 5.335510 4.901553 3.944536 6.312955 7.183260 8.405068 8.632787 4.778022 8.629826 7.460932 2.414440 8.208857 6.686140 0.000000 7.097888 7.909664 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0.23698 0.51684 0.23253 0.51240 0.26349 0.51452 0.27698 0.48984 0.13963 0.48884 0.14325 4.5055 -1.6659 1.4291 5.0117 -114.9531 -101.7710 -106.5508 4.2325 -6.2652 -3.7493 -7.1948 5.9873 1.2075 4.2325 -6.2652 -3.7493 71.0091 -2.0038 3.8224 -5.1841 -16.8059 8.3083 -13.6974 -5.8685 0.1143 6.9916 -5095.8649 -1443.6186 -463.0396 112.9584 -113.7293 -10.8546 -37.8065 -15.2603 -34.1002 -1058.7862 -942.1810 -302.9954 -9.2159 -5.0563 -15.3808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781201 0.000000 6.756615 7.846171 0.000000 4.588399 6.054793 2.505709 0.000000 3.244010 4.580606 3.831872 1.542554 0.000000 2.546962 3.830941 4.322757 2.552430 1.551580 0.000000 5.385410 6.436619 1.421971 1.537182 2.545547 2.921580 0.000000 3.849965 4.291101 3.885353 3.047446 2.546811 1.558560 2.574426 0.000000 5.650998 7.014656 2.909702 1.548245 2.546717 3.925350 2.559193 4.413804 0.000000 6.991624 8.431303 2.512955 2.531658 3.904137 5.081016 2.947790 5.332651 1.538616 0.000000 5.081903 5.726282 2.459598 2.535433 2.849040 2.547914 1.374650 1.522390 3.757759 4.310883 0.000000 7.515938 8.647371 1.486854 2.953039 4.359837 5.255321 2.509820 5.047873 2.515128 1.537173 3.728471 0.000000 1.428570 2.438867 5.801596 3.897964 2.538931 1.513620 4.385310 2.530079 5.085337 6.395994 3.869291 6.669952 0.000000 4.279315 3.693076 4.832926 4.066755 3.290850 2.569298 3.602866 1.534493 5.156561 6.193347 2.534365 5.834870 2.853762 0.000000 7.753622 8.597040 1.480476 3.875460 5.043013 5.229503 2.499502 4.405333 4.364690 3.843235 2.892913 2.496549 6.673816 5.231372 0.000000 2.382996 1.408033 6.462220 4.783417 3.392176 2.523107 5.053637 2.894480 5.851639 7.198188 4.321891 7.324105 1.368597 2.451866 7.196276 0.000000 3.743590 2.441812 6.013819 4.813504 3.660471 2.921675 4.700502 2.526426 5.822312 7.053285 3.777585 6.904897 2.461687 1.364670 6.545031 1.464300 0.000000 7.917535 8.943377 2.521001 4.537744 5.641480 5.485900 3.228359 4.657249 5.331960 4.829276 3.332461 3.711929 6.914042 5.706630 1.544056 7.544439 7.017517 0.000000 4.630651 6.516770 2.857210 1.113730 2.168543 2.844418 2.142487 3.542963 2.154208 2.764004 3.095202 3.355737 4.180869 4.796343 4.178232 5.278007 5.511423 4.521713 0.000000 3.690574 4.355580 4.118888 2.184226 1.107346 2.174790 2.887310 2.747310 2.747402 4.172960 3.058608 4.507077 2.820737 2.958361 5.253431 3.234103 3.225025 6.069369 3.088043 0.000000 2.925931 4.676071 4.666406 2.179183 1.107296 2.194972 3.495046 3.512460 2.811814 4.231646 3.919467 5.006769 2.732949 4.209281 5.973787 3.715881 4.314787 6.526274 2.455942 1.784147 0.000000 2.742428 4.572310 4.365692 2.708163 2.166406 1.113641 3.102926 2.163475 4.182504 5.146522 2.873490 5.376163 2.157270 3.473659 5.251140 3.367576 3.900374 5.238333 2.546713 3.077228 2.561346 0.000000 4.074073 4.514360 4.491836 3.895504 3.469394 2.165096 3.317379 1.117450 5.356790 6.160393 2.151153 5.802402 2.866776 2.125861 4.779993 3.224673 2.968842 4.684337 4.156364 3.809539 4.321515 2.349802 0.000000 5.900622 6.839854 3.258347 2.184257 2.765101 4.179726 2.868765 4.486739 1.109385 2.179455 3.873763 2.772053 5.202881 4.903055 4.575477 5.727397 5.516766 5.748000 3.078337 2.501218 3.147067 4.691064 5.534687 0.000000 5.503600 7.091377 3.939303 2.182410 2.781067 4.245476 3.507721 5.051919 1.107038 2.193329 4.633715 3.488816 5.208554 5.793102 5.413207 6.060068 6.261168 6.277149 2.465786 3.066684 2.590030 4.436861 5.972470 1.782226 0.000000 7.055450 8.796484 2.827494 2.785384 4.219970 5.253557 3.293006 5.633478 2.178445 1.107665 4.651132 2.173325 6.598728 6.698670 4.101819 7.558769 7.559734 4.768544 2.554509 4.734961 4.422753 5.082697 6.328025 3.095807 2.528050 0.000000 7.809699 9.185362 3.453284 3.505569 4.732385 6.032161 3.972533 6.314373 2.195700 1.106665 5.307928 2.167731 7.266469 7.049117 4.651127 8.012390 7.849918 5.735453 3.774701 4.859068 4.942707 6.161396 7.193983 2.525659 2.549015 1.787776 0.000000 6.003161 6.384390 2.715960 3.537648 3.934449 3.524178 2.146147 2.214671 4.629743 4.952308 1.096384 4.060775 4.730265 2.893990 2.544795 5.011153 4.244937 2.871874 4.047171 4.040533 5.012844 3.793187 2.483475 4.670763 5.585947 5.306347 5.911400 0.000000 8.477517 9.693861 2.106931 3.914734 5.385267 6.203580 3.394837 5.945028 3.475619 2.176404 4.545878 1.105933 7.657606 6.793431 2.620303 8.351569 7.920157 3.665232 4.112977 5.598214 5.994833 6.206480 6.594258 3.807058 4.336197 2.459355 2.535209 4.716644 0.000000 7.859635 8.671172 2.152616 3.455021 4.636432 5.602430 2.953284 5.266971 2.831425 2.173291 3.985370 1.117464 6.920226 5.770733 2.876736 7.389958 6.811984 4.322880 4.115011 4.511114 5.336432 5.923867 6.116669 2.631768 3.828033 3.085757 2.440540 4.229711 1.789099 0.000000 5.372208 4.584726 4.825299 4.573561 4.057901 3.532367 3.816470 2.262797 5.519720 6.394411 2.707471 5.801903 3.947658 1.096349 4.977693 3.459632 2.146976 5.560727 5.387890 3.598745 5.053377 4.380817 2.757117 5.140474 6.288551 6.995384 7.198356 2.696957 6.703486 5.590729 0.000000 8.734966 9.592823 2.097257 4.599477 5.877576 6.229158 3.380122 5.463730 4.772892 3.940217 3.942194 2.464964 7.682683 6.214693 1.105402 8.200173 7.517674 2.169347 4.886909 6.034391 6.752503 6.254891 5.880550 4.942845 5.808367 4.217400 4.542358 3.595579 2.173187 2.739524 5.887817 0.000000 7.768033 8.244761 2.149136 4.226459 5.142168 5.223369 2.735741 4.147824 4.766017 4.491654 2.705642 3.123021 6.556947 4.685010 1.113368 6.872420 6.027318 2.193315 4.736375 5.160831 6.169192 5.431181 4.535018 4.747147 5.855600 4.933298 5.254823 2.071631 3.425514 3.145185 4.234817 1.772233 0.000000 4.564759 2.613170 6.851433 5.756231 4.602498 4.000914 5.602827 3.542565 6.629866 7.868602 4.671814 7.671698 3.418651 2.161829 7.305427 2.194036 1.095352 7.855642 6.525009 4.000301 5.210236 4.992545 3.937723 6.185363 7.066440 8.459489 8.593828 5.010554 8.692940 7.450285 2.521264 8.230842 6.673813 0.000000 7.080249 8.117050 2.785436 4.245821 5.136275 4.724104 2.984009 3.879617 5.318011 5.104599 2.774838 4.187281 6.088456 5.033417 2.197926 6.738279 6.297081 1.102806 4.175645 5.642857 6.022406 4.406473 3.738750 5.768778 6.202699 5.011115 6.114972 2.371598 4.370186 4.817198 5.016262 3.096062 2.595045 7.181498 0.000000 8.249583 9.564358 2.806470 4.724994 5.974843 5.924514 3.666823 5.339793 5.409737 4.701719 4.054798 3.759387 7.390100 6.527900 2.187144 8.169072 7.790265 1.104047 4.485795 6.529411 6.733256 5.520860 5.372052 5.990365 6.256732 4.412903 5.571528 3.806590 3.496636 4.567142 6.492265 2.490121 3.106791 8.688393 1.785413 0.000000 8.796609 9.632407 3.470643 5.578866 6.614409 6.362284 4.190816 5.363424 6.348944 5.806584 4.093145 4.563264 7.730181 6.263711 2.191690 8.250843 7.603717 1.106191 5.614256 6.967590 7.543813 6.151852 5.277149 6.677653 7.327910 5.791581 6.648592 3.387822 4.401501 5.032419 5.970909 2.532195 2.494764 8.364809 1.790428 1.794059 0.000000 0.988232 3.693559 6.643432 4.516646 3.403582 2.652453 5.342222 4.024952 5.655259 6.874993 5.129127 7.441021 2.000804 4.760036 7.642966 3.180423 4.443912 7.658444 4.322505 4.098970 3.032790 2.428850 4.118476 6.082518 5.477635 6.785080 7.737733 6.054539 8.328950 7.918389 5.843767 8.620899 7.779679 5.353733 6.799588 7.882040 8.562931 0.000000 2.262443 0.993072 8.176530 6.192532 4.691910 3.973241 6.756094 4.731387 7.146026 8.584256 6.164197 8.946962 2.470121 4.404885 9.024311 1.960330 3.270752 9.307253 6.519164 4.632606 4.573111 4.550318 4.916549 7.082659 7.086991 8.855478 9.334657 6.912347 9.982770 9.059825 5.378672 10.023874 8.779414 3.579005 8.455200 9.835922 10.057885 3.156754 0.000000 0.8095630 0.2381540 0.2073895 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= 215 215 216 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10310 LenP2D= 33735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.69D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.907418627543 -788.004340313820 -0.096921686277 -788.220576867449 -0.216236553629 -788.206103187960 0.014473679489 -788.276420448045 -0.070317260086 -788.278372338872 -0.001951890827 -788.278459615859 -0.000087276987 -788.278479419296 -0.000019803436 -788.278482336754 -0.000002917458 -788.278806657054 -0.000324320300 -788.278807164585 -0.000000507531 -788.278807041841 0.000000122744 -788.278807272955 -0.000000231114 -788.278807285759 -0.000000012804 -788.278807286264 -0.000000000505 -788.278807286364 -0.000000000100 -788.278807286423 -0.000000000058 -788.278807286 17 7.853130158520e+02 -4.588774084319e+03 1.639276666926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77261913e+00 -6.55410164e-01 5.62246934e-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 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026876184 -0.015251517 0.002941944 -0.020838839 0.007175749 -0.014299177 0.012056304 -0.006916493 0.008239214 -0.001440391 -0.007589339 -0.002388215 0.006380915 0.005339039 0.000552327 -0.002638253 0.006215126 -0.012485673 0.007121511 -0.013305190 -0.008805845 0.000943904 -0.002406762 0.001167551 0.001967855 -0.001558911 0.003935112 0.001397324 -0.004536333 -0.002954606 -0.007940303 0.013687863 -0.004130530 -0.004265697 -0.002541899 0.001251967 0.035024801 0.017075587 0.009663253 0.013631414 0.005380370 -0.000287545 -0.014143769 0.000678441 0.003772456 0.000688154 -0.000049693 -0.003952998 -0.011838991 0.001656080 -0.005521061 0.008642236 0.012289583 0.009697648 0.001938803 -0.003338803 0.007944720 -0.001049090 0.003026947 -0.004490335 -0.000803345 -0.007150725 0.001852021 0.002454645 -0.001439674 0.008397724 -0.004940319 0.005215087 0.008794718 -0.002154981 0.001755607 -0.006685323 -0.004617255 -0.005763620 0.001543702 0.001493995 -0.000063142 0.006759970 0.005470862 -0.004073340 -0.003967153 0.002039606 0.006387090 -0.001524837 0.005149460 0.005735621 0.002803954 0.001731952 -0.002996222 -0.012801314 0.006856428 0.003879363 -0.002312389 0.003326969 -0.006554934 -0.001957052 -0.003338407 0.008836019 -0.007848353 -0.006551227 0.001491691 -0.004392707 -0.007070705 -0.000946524 -0.000751117 0.001619164 -0.004433792 0.003362946 0.005035389 0.006413462 0.001066506 0.005283574 -0.008850922 0.009871073 -0.009747509 -0.012470890 0.007937425 0.035024801 0.007927814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.296893617389 -788.296962917596 -0.000069300208 -788.296960255956 0.000002661640 -788.296964006615 -0.000003750659 -788.297243535725 -0.000279529110 -788.297243668077 -0.000000132352 -788.297243786183 -0.000000118106 -788.297243967494 -0.000000181311 -788.297244014521 -0.000000047027 -788.297244015533 -0.000000001012 -788.297244015630 -0.000000000097 -788.297244015623 0.000000000007 -788.297244016 12 7.842796244565e+02 -4.558354135199e+03 1.624792475355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788781 -18.770205 -14.001949 -9.942401 -9.938808 -9.926007 -9.923662 -9.923539 -9.911722 -9.906581 -9.902916 -9.896271 -9.894013 -9.893170 -9.891495 -9.887100 -9.881069 -9.872708 -0.964236 -0.939643 -0.851462 -0.769982 -0.734346 -0.711135 -0.681190 -0.668501 -0.665887 -0.633278 -0.591633 -0.568174 -0.564683 -0.547421 -0.524836 -0.511137 -0.485060 -0.465488 -0.457724 -0.444000 -0.433900 -0.417407 -0.400180 -0.398267 -0.392003 -0.384097 -0.379821 -0.368409 -0.356203 -0.350902 -0.349154 -0.339329 -0.330154 -0.329554 -0.323315 -0.315867 -0.314359 -0.306875 -0.298084 -0.293861 -0.289101 -0.280366 -0.272536 -0.267869 -0.257965 -0.230642 -0.224704 -0.151492 -0.147781 -0.040856 0.005574 0.022315 0.062969 0.074427 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1.115877 1.133482 1.145866 1.150359 1.166798 1.170795 1.181068 1.184539 1.223243 1.242586 1.269481 1.314013 1.338178 1.386797 1.413842 1.450459 1.533147 1.548882 1.617106 1.737452 1.774357 22.357895 22.480408 22.529895 22.548780 22.554684 22.600943 22.635596 22.643111 22.663755 22.681593 22.686037 22.695085 22.722731 22.760359 22.774404 31.588968 41.523088 41.549302 29.117699 29.117212 22.047401 15.955651 15.955743 15.958671 15.958965 15.957085 15.957357 15.957985 15.957252 15.957252 15.954508 15.957290 15.956032 15.956386 15.957058 15.955033 2.503712 2.672980 1.745008 1.425221 1.427183 1.505232 1.555989 1.521419 1.604570 1.658695 1.526688 1.481925 1.479910 1.564872 1.395704 1.481794 1.541525 1.463079 1.329126 1.196383 1.162884 1.347421 1.209748 1.152441 1.062866 1.310635 1.177895 1.230357 1.232728 1.340135 1.503698 1.315699 1.492312 1.364437 1.187940 1.440667 1.398071 1.573615 1.384135 1.557071 1.144832 1.696357 1.741522 1.563314 1.606924 1.378749 1.549573 1.630175 1.668016 1.541766 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2.738970 2.819310 2.612561 2.707298 2.753829 2.695952 2.790932 2.912112 2.792657 2.749756 2.701249 2.643670 2.713972 2.792708 2.737642 2.878685 2.810717 2.879833 2.957839 2.938213 3.132218 3.108376 4.092117 4.953250 5.114689 57.407493 57.404598 57.407664 57.393594 57.413995 57.404924 57.400205 57.402468 57.410009 57.379663 57.388284 57.401878 57.387357 57.383245 57.397798 80.070223 105.845211 105.844561 7.842796244565D+02 PT3805.900S 2017-07-13T00:07:33.000+02:00 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 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.437728 -0.443865 -0.184836 -0.123349 -0.516363 -0.291540 0.376860 -0.184324 -0.476697 -0.421651 -0.447503 -0.404401 0.093225 -0.180743 -0.354470 0.119153 -0.358332 -0.698045 0.227516 0.261505 0.196331 0.227394 0.217741 0.218368 0.224806 0.209440 0.208464 0.215548 0.211036 0.205234 0.224768 0.208338 0.209970 0.246473 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78878 -18.77020 -14.00195 -9.94240 -9.93881 -9.92601 -9.92366 -9.92354 -9.91172 -9.90658 -9.90292 -9.89627 -9.89401 -9.89317 -9.89149 -9.88710 -9.88107 -9.87271 -0.96424 -0.93964 -0.85146 -0.76998 -0.73435 -0.71114 -0.68119 -0.66850 -0.66589 -0.63328 -0.59163 -0.56817 -0.56468 -0.54742 -0.52484 -0.51114 -0.48506 -0.46549 -0.45772 -0.44400 -0.43390 -0.41741 -0.40018 -0.39827 -0.39200 -0.38410 -0.37982 -0.36841 -0.35620 -0.35090 -0.34915 -0.33933 -0.33015 -0.32955 -0.32332 -0.31587 -0.31436 -0.30688 -0.29808 -0.29386 -0.28910 -0.28037 -0.27254 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13228 0.85952 0.94131 0.90592 1.22939 1.17651 1.04993 0.45358 0.44073 0.28132 1.13231 0.85944 0.94783 0.90317 1.03562 1.19885 1.21752 0.31025 0.41055 0.43688 1.15919 0.83104 0.81205 0.76267 0.94342 0.94483 1.17631 0.07059 0.08659 0.38971 1.17429 0.81401 0.72170 0.57905 0.87437 0.86032 0.89710 0.02936 0.03641 0.12860 1.17428 0.81411 0.71913 0.67085 0.85678 0.89312 0.91199 0.08923 0.19026 0.19594 1.17431 0.81401 0.71797 0.62950 0.85637 0.87162 0.89877 0.00431 0.06314 0.17953 1.17443 0.81403 0.75654 0.35706 0.82546 0.92756 0.79607 -0.11266 -0.10119 0.21086 1.17431 0.81403 0.72102 0.65525 0.87632 0.87240 0.88096 0.06330 0.06942 0.05482 1.17429 0.81419 0.72253 0.63419 0.86299 0.89755 0.89911 0.05865 0.21568 0.18051 1.17427 0.81420 0.72286 0.63162 0.87545 0.86920 0.92080 0.10468 0.10318 0.19249 1.17427 0.81415 0.72833 0.57484 0.87422 0.91590 0.84333 0.05451 0.14109 0.32008 1.17435 0.81421 0.73307 0.62878 0.88625 0.83981 0.89707 0.16197 0.07767 0.18949 1.17434 0.81399 0.74933 0.35438 0.88446 0.79781 0.85982 0.08857 0.08775 0.12949 1.17445 0.81405 0.75245 0.52967 0.89678 0.82576 0.85092 0.04332 0.22588 0.07869 1.17433 0.81427 0.73366 0.62542 0.91592 0.81049 0.90398 0.17710 0.07996 0.11615 1.17436 0.81402 0.76164 0.36046 0.75978 0.89488 0.90147 0.00012 0.09747 0.09954 1.17438 0.81406 0.75056 0.54908 0.91463 0.82876 0.87507 0.07704 0.16915 0.18182 1.17425 0.81436 0.72550 0.68350 0.93227 0.90613 0.86881 0.24357 0.19498 0.13628 0.51365 0.26610 0.51125 0.24902 0.51440 0.27620 0.51409 0.27337 0.50989 0.27507 0.51242 0.27806 0.51533 0.26336 0.51290 0.28211 0.51320 0.28341 0.51830 0.26755 0.51795 0.27077 0.51284 0.29038 0.51511 0.25686 0.51733 0.27552 0.51434 0.28152 0.51141 0.24639 0.51087 0.24157 0.51012 0.27121 0.50972 0.28475 0.48232 0.15787 0.47612 0.15266 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 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.470501 -0.452422 -0.176393 -0.115222 -0.515693 -0.209534 0.351854 -0.181822 -0.459683 -0.408751 -0.440723 -0.402673 0.060063 -0.191976 -0.351282 0.136264 -0.334547 -0.679645 0.220244 0.239725 0.209401 0.212542 0.215048 0.209512 0.221308 0.204990 0.203393 0.214158 0.211282 0.196777 0.228038 0.207144 0.204143 0.242201 0.247562 0.218669 0.205530 0.359803 0.371216 0.00000 1.52903147e+00 -4.01341846e-01 6.67210026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8864 -1.0201 1.6959 4.3613 -113.8161 -104.4684 -103.7406 3.2988 -9.2608 -3.7648 -6.4744 2.8732 3.6011 3.2988 -9.2608 -3.7648 56.7814 4.1635 10.9351 0.3467 -16.0272 18.2941 -26.3647 -6.8342 -1.4074 10.0211 -5207.2536 -1427.6116 -504.5460 92.1648 -178.5948 -28.1382 -39.6936 -61.9357 -66.6399 -1083.4130 -931.8972 -311.5313 -28.1426 -10.5192 -10.9381 0 -788.297244 9.49E-9 2.837E-5 -4.8135325,2.1361904,2.6773421,2.452553,-6.8852101,-2.7990453 C01 [X(C15H21N1O2)] 1.5290315 -0.4013418 0.66721 @ 0.000011610 -0.000061488 -0.000036320 0.000034730 -0.000017508 0.000066347 -0.000118493 -0.000022086 -0.000054131 0.000040006 -0.000025284 -0.000048518 -0.000013420 0.000011363 -0.000003444 -0.000042456 -0.000064243 -0.000008628 0.000072912 0.000016923 0.000006724 0.000033790 0.000022406 -0.000032841 -0.000043829 0.000006150 0.000015646 0.000010085 0.000016217 -0.000018221 0.000008610 0.000006493 0.000047603 0.000034787 -0.000043154 0.000018568 0.000046411 0.000089811 0.000035354 0.000029313 0.000010832 0.000007193 0.000040924 0.000055804 -0.000006688 -0.000065977 0.000022853 -0.000051992 -0.000011532 -0.000045538 0.000017833 0.000005560 -0.000037002 -0.000031756 -0.000009884 0.000006182 0.000012538 -0.000006870 -0.000000049 0.000002544 0.000008480 0.000000994 -0.000001240 0.000011553 0.000004687 0.000009712 -0.000007769 -0.000000396 0.000005868 0.000004535 -0.000005575 -0.000001684 -0.000007569 0.000000679 -0.000005089 -0.000003777 -0.000004089 -0.000001483 -0.000000562 -0.000005985 0.000004499 -0.000005809 0.000004446 0.000019864 -0.000004851 -0.000002300 0.000002186 -0.000002922 0.000005130 0.000010252 -0.000003709 0.000006152 0.000000613 -0.000009506 -0.000008823 0.000002984 -0.000013411 -0.000023844 0.000016429 0.000013238 0.000012992 -0.000002093 0.000003592 -0.000001323 0.000007155 0.000008703 -0.000002186 0.000008236 0.000001396 0.000004659 0.000017069 -0.000018923 0.000041344 -0.000013994 -0.000028965 0.000024758 -0.000017094 226.16599999999988 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000134386 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1780.inp" -scrdir="/scratch/" chk=000134386-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 000134386 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000228 0.000051 0.020884 0.007239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.626631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.9847560389 222 516 222 67 67 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 39 39 39 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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781201 0.000000 6.756616 7.846171 0.000000 4.588400 6.054794 2.505709 0.000000 3.244011 4.580606 3.831873 1.542555 0.000000 2.546962 3.830941 4.322757 2.552431 1.551580 0.000000 5.385411 6.436619 1.421971 1.537182 2.545548 2.921581 0.000000 3.849965 4.291101 3.885354 3.047447 2.546812 1.558560 2.574427 0.000000 5.650999 7.014657 2.909702 1.548245 2.546717 3.925350 2.559192 4.413805 0.000000 6.991624 8.431302 2.512955 2.531657 3.904136 5.081015 2.947789 5.332651 1.538616 0.000000 5.081904 5.726283 2.459599 2.535433 2.849040 2.547914 1.374651 1.522391 3.757759 4.310882 0.000000 7.515938 8.647371 1.486855 2.953039 4.359838 5.255321 2.509820 5.047874 2.515129 1.537173 3.728471 0.000000 1.428570 2.438867 5.801597 3.897964 2.538930 1.513620 4.385311 2.530079 5.085337 6.395993 3.869291 6.669952 0.000000 4.279315 3.693076 4.832927 4.066756 3.290851 2.569298 3.602867 1.534493 5.156561 6.193347 2.534365 5.834871 2.853762 0.000000 7.753622 8.597040 1.480476 3.875459 5.043013 5.229503 2.499501 4.405333 4.364689 3.843234 2.892912 2.496549 6.673816 5.231373 0.000000 2.382996 1.408034 6.462220 4.783417 3.392176 2.523107 5.053637 2.894479 5.851639 7.198187 4.321891 7.324105 1.368597 2.451866 7.196275 0.000000 3.743590 2.441811 6.013819 4.813504 3.660471 2.921674 4.700503 2.526426 5.822313 7.053284 3.777585 6.904897 2.461687 1.364671 6.545032 1.464300 0.000000 7.917536 8.943378 2.521001 4.537744 5.641480 5.485900 3.228359 4.657250 5.331960 4.829276 3.332462 3.711929 6.914043 5.706630 1.544057 7.544439 7.017518 0.000000 4.630651 6.516770 2.857210 1.113730 2.168543 2.844418 2.142487 3.542964 2.154207 2.764004 3.095203 3.355738 4.180869 4.796344 4.178233 5.278007 5.511423 4.521714 0.000000 3.690575 4.355580 4.118889 2.184227 1.107346 2.174790 2.887311 2.747310 2.747403 4.172960 3.058609 4.507077 2.820737 2.958362 5.253431 3.234103 3.225025 6.069370 3.088044 0.000000 2.925932 4.676072 4.666405 2.179182 1.107296 2.194972 3.495046 3.512460 2.811813 4.231645 3.919466 5.006769 2.732949 4.209282 5.973787 3.715881 4.314787 6.526274 2.455941 1.784147 0.000000 2.742428 4.572310 4.365693 2.708164 2.166406 1.113642 3.102927 2.163475 4.182504 5.146522 2.873491 5.376164 2.157270 3.473660 5.251141 3.367575 3.900374 5.238334 2.546714 3.077229 2.561346 0.000000 4.074073 4.514360 4.491837 3.895505 3.469394 2.165096 3.317379 1.117449 5.356790 6.160393 2.151153 5.802402 2.866776 2.125861 4.779993 3.224673 2.968842 4.684337 4.156364 3.809540 4.321514 2.349802 0.000000 5.900622 6.839854 3.258348 2.184257 2.765100 4.179725 2.868765 4.486740 1.109385 2.179455 3.873764 2.772054 5.202880 4.903055 4.575477 5.727397 5.516766 5.748001 3.078337 2.501218 3.147066 4.691064 5.534687 0.000000 5.503601 7.091378 3.939303 2.182410 2.781067 4.245476 3.507721 5.051919 1.107039 2.193329 4.633715 3.488816 5.208554 5.793103 5.413206 6.060069 6.261169 6.277150 2.465786 3.066685 2.590030 4.436862 5.972470 1.782226 0.000000 7.055450 8.796484 2.827494 2.785383 4.219970 5.253556 3.293005 5.633478 2.178445 1.107665 4.651132 2.173326 6.598728 6.698670 4.101819 7.558768 7.559734 4.768544 2.554509 4.734962 4.422752 5.082697 6.328025 3.095807 2.528050 0.000000 7.809700 9.185363 3.453284 3.505569 4.732385 6.032162 3.972533 6.314374 2.195700 1.106665 5.307928 2.167731 7.266469 7.049118 4.651127 8.012390 7.849919 5.735453 3.774701 4.859068 4.942707 6.161397 7.193983 2.525659 2.549015 1.787777 0.000000 6.003160 6.384390 2.715960 3.537649 3.934449 3.524178 2.146147 2.214671 4.629743 4.952308 1.096384 4.060776 4.730264 2.893990 2.544796 5.011152 4.244937 2.871874 4.047172 4.040533 5.012844 3.793188 2.483474 4.670763 5.585947 5.306346 5.911401 0.000000 8.477517 9.693860 2.106931 3.914734 5.385267 6.203579 3.394836 5.945028 3.475618 2.176404 4.545878 1.105933 7.657605 6.793431 2.620302 8.351568 7.920157 3.665231 4.112977 5.598214 5.994832 6.206480 6.594257 3.807058 4.336197 2.459355 2.535209 4.716644 0.000000 7.859635 8.671172 2.152617 3.455021 4.636432 5.602430 2.953284 5.266971 2.831424 2.173290 3.985371 1.117464 6.920226 5.770733 2.876736 7.389958 6.811985 4.322881 4.115011 4.511114 5.336431 5.923867 6.116669 2.631768 3.828033 3.085756 2.440540 4.229712 1.789099 0.000000 5.372208 4.584726 4.825299 4.573561 4.057902 3.532366 3.816470 2.262797 5.519721 6.394411 2.707472 5.801903 3.947658 1.096349 4.977693 3.459632 2.146977 5.560727 5.387890 3.598745 5.053377 4.380818 2.757117 5.140475 6.288552 6.995384 7.198357 2.696957 6.703485 5.590729 0.000000 8.734966 9.592823 2.097256 4.599477 5.877576 6.229158 3.380122 5.463730 4.772892 3.940216 3.942194 2.464963 7.682683 6.214694 1.105402 8.200173 7.517674 2.169347 4.886909 6.034392 6.752502 6.254892 5.880550 4.942845 5.808366 4.217400 4.542358 3.595579 2.173186 2.739524 5.887817 0.000000 7.768033 8.244762 2.149136 4.226459 5.142168 5.223369 2.735741 4.147824 4.766017 4.491654 2.705642 3.123022 6.556947 4.685010 1.113368 6.872420 6.027318 2.193315 4.736376 5.160832 6.169192 5.431182 4.535018 4.747147 5.855600 4.933298 5.254824 2.071632 3.425514 3.145186 4.234817 1.772234 0.000000 4.564759 2.613170 6.851434 5.756232 4.602499 4.000914 5.602828 3.542565 6.629867 7.868602 4.671815 7.671699 3.418652 2.161829 7.305427 2.194036 1.095353 7.855643 6.525009 4.000301 5.210236 4.992546 3.937723 6.185364 7.066441 8.459489 8.593829 5.010554 8.692940 7.450286 2.521265 8.230843 6.673813 0.000000 7.080250 8.117050 2.785435 4.245822 5.136275 4.724105 2.984009 3.879617 5.318011 5.104599 2.774838 4.187281 6.088456 5.033417 2.197927 6.738278 6.297081 1.102806 4.175646 5.642858 6.022405 4.406474 3.738750 5.768778 6.202700 5.011114 6.114972 2.371598 4.370186 4.817198 5.016261 3.096061 2.595045 7.181499 0.000000 8.249584 9.564359 2.806470 4.724994 5.974844 5.924514 3.666823 5.339794 5.409737 4.701719 4.054798 3.759387 7.390101 6.527901 2.187144 8.169072 7.790265 1.104047 4.485796 6.529412 6.733256 5.520861 5.372052 5.990366 6.256732 4.412903 5.571528 3.806591 3.496636 4.567143 6.492265 2.490121 3.106791 8.688393 1.785413 0.000000 8.796609 9.632407 3.470643 5.578866 6.614409 6.362284 4.190815 5.363424 6.348943 5.806584 4.093144 4.563264 7.730181 6.263711 2.191690 8.250842 7.603717 1.106191 5.614257 6.967590 7.543812 6.151853 5.277149 6.677653 7.327910 5.791581 6.648592 3.387822 4.401500 5.032419 5.970909 2.532195 2.494764 8.364809 1.790428 1.794059 0.000000 0.988232 3.693559 6.643433 4.516647 3.403583 2.652453 5.342223 4.024952 5.655260 6.874993 5.129127 7.441022 2.000804 4.760037 7.642967 3.180423 4.443912 7.658445 4.322506 4.098970 3.032791 2.428850 4.118476 6.082518 5.477636 6.785080 7.737734 6.054539 8.328950 7.918389 5.843768 8.620899 7.779679 5.353733 6.799588 7.882040 8.562931 0.000000 2.262443 0.993073 8.176531 6.192532 4.691910 3.973241 6.756094 4.731387 7.146026 8.584255 6.164197 8.946962 2.470120 4.404885 9.024311 1.960330 3.270751 9.307253 6.519164 4.632606 4.573111 4.550318 4.916549 7.082658 7.086991 8.855478 9.334657 6.912347 9.982769 9.059825 5.378672 10.023874 8.779414 3.579005 8.455200 9.835922 10.057884 3.156753 0.000000 C15H21NO2 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 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,10,9,14,17,12,5,11,8,4,6,7,16,13,3,2,1/CRV:5.3,6.3,9.3,13.3,14.3,15.3/rA:39OONCCCC3CCCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6;s4;s9;s7s8;s3s10;s1s6;s8;s3;s2s13;s14s16;s15;s4;s5;s5;s6;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s15;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8095630 0.2381540 0.2073894 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= 11325 NPrTT= 57057 LenC2= 10310 LenP2D= 33735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.69D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.954255574060 -788.038612658656 -0.084357084596 -788.239583136932 -0.200970478276 -788.227459874166 0.012123262766 -788.293964894981 -0.066505020814 -788.296939102136 -0.002974207156 -788.297079239002 -0.000140136866 -788.297102418703 -0.000023179701 -788.297106986909 -0.000004568206 -788.297240583688 -0.000133596779 -788.297240798607 -0.000000214919 -788.297240748505 0.000000050102 -788.297240934705 -0.000000186199 -788.297240943991 -0.000000009286 -788.297240944709 -0.000000000718 -788.297240944786 -0.000000000076 -788.297240944782 0.000000000004 -788.297240944808 -0.000000000025 -788.297240945 18 7.842796479870e+02 -4.558354190837e+03 1.624792545866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 2818572288 MDV= 2512034448 LenX= 2512034448 LenY= 2511984723 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923921. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.92D+02 7.52D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.01D+02 1.95D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.20D-01 4.05D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.42D-04 1.04D-03. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.89D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.16D-13 1.74D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 6.24D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.72D-15 Solved reduced A of dimension 534 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.353 -2.112 161.787 -2.402 11.702 135.680 345.702 -10.796 294.375 -11.902 48.289 262.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2472.300S 2017-07-13T00:12:58.000+02:00 -18.78878 -18.77021 -14.00194 -9.94240 -9.93880 -9.92601 -9.92366 -9.92354 -9.91172 -9.90658 -9.90292 -9.89627 -9.89401 -9.89317 -9.89149 -9.88711 -9.88107 -9.87271 -0.96424 -0.93964 -0.85146 -0.76998 -0.73435 -0.71113 -0.68119 -0.66850 -0.66589 -0.63328 -0.59163 -0.56818 -0.56468 -0.54742 -0.52484 -0.51114 -0.48506 -0.46549 -0.45772 -0.44400 -0.43390 -0.41741 -0.40018 -0.39827 -0.39200 -0.38410 -0.37982 -0.36841 -0.35620 -0.35090 -0.34915 -0.33933 -0.33015 -0.32955 -0.32332 -0.31587 -0.31436 -0.30688 -0.29809 -0.29386 -0.28910 -0.28037 -0.27254 -0.26787 -0.25796 -0.23064 -0.22470 -0.15149 -0.14778 -0.04085 0.00558 0.02231 0.06297 0.07442 0.08602 0.08792 0.09524 0.10283 0.10595 0.11020 0.12037 0.12553 0.12601 0.13178 0.13718 0.14111 0.15309 0.15910 0.16255 0.16476 0.16837 0.17079 0.17650 0.18110 0.18643 0.19003 0.19171 0.19380 0.20178 0.20605 0.21168 0.22193 0.23130 0.23305 0.23835 0.24017 0.24998 0.25704 0.26840 0.28007 0.28728 0.29052 0.29716 0.30078 0.30675 0.32161 0.32744 0.33512 0.34107 0.34985 0.35482 0.36289 0.37311 0.37945 0.38027 0.39563 0.40217 0.40414 0.41157 0.41732 0.42130 0.42850 0.43662 0.44319 0.45308 0.46152 0.47273 0.47470 0.48294 0.49217 0.50780 0.51733 0.52741 0.53388 0.54598 0.55022 0.55938 0.57064 0.58283 0.58850 0.60912 0.62375 0.65708 0.66244 0.68394 0.70247 0.72156 0.73364 0.75381 0.76596 0.77297 0.78839 0.79837 0.83055 0.86060 0.87013 0.87636 0.88934 0.89961 0.92828 0.94820 0.95663 0.95979 0.98291 0.98662 0.98897 1.00300 1.01608 1.04332 1.05795 1.07278 1.07635 1.08327 1.09410 1.10060 1.11587 1.13348 1.14587 1.15036 1.16680 1.17079 1.18107 1.18454 1.22324 1.24258 1.26947 1.31402 1.33819 1.38681 1.41385 1.45045 1.53314 1.54889 1.61712 1.73745 1.77435 22.35790 22.48041 22.52990 22.54879 22.55468 22.60094 22.63559 22.64311 22.66375 22.68159 22.68604 22.69509 22.72273 22.76036 22.77441 31.58898 41.52309 41.54930 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 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.470504 -0.452414 -0.176367 -0.115304 -0.515869 -0.209316 0.351887 -0.182046 -0.459604 -0.408738 -0.440658 -0.402751 0.060172 -0.191828 -0.351237 0.136174 -0.334541 -0.679756 0.220284 0.239744 0.209420 0.212502 0.215073 0.209510 0.221298 0.204999 0.203395 0.214118 0.211286 0.196804 0.227975 0.207140 0.204138 0.242190 0.247564 0.218686 0.205552 0.359799 0.371221 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 N C C C C C C C C C C C C C C C -0.110705 -0.081194 -0.176367 0.104979 -0.066705 0.003186 0.351887 0.033027 -0.028795 -0.000344 -0.226540 0.005339 0.060172 0.036147 0.060040 0.136174 -0.092350 -0.007953 0.00000 -1.51724122e+00 4.22399749e-01 6.81213062e-01 2.18353206e+02 -2.11227790e+00 1.61787163e+02 -2.40150535e+00 1.17024236e+01 1.35680279e+02 -10.0511 -7.7706 -0.0003 0.0003 0.0006 10.9352 35.8364 59.6415 85.6592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7921 59.6125 85.6342 92.4428 102.1203 141.5069 169.8402 188.3813 196.2991 238.4430 248.3008 271.0907 283.9311 297.6983 316.0327 325.5896 363.7341 390.3698 404.0829 430.1291 448.9169 470.5564 486.4642 497.2189 530.0352 544.6041 560.7768 602.7168 631.5654 692.1923 698.1799 719.9818 758.4074 771.7286 784.5008 806.7730 846.8151 851.8443 876.8233 905.5558 930.9428 940.7817 946.4458 987.2355 999.7883 1037.6099 1039.2562 1055.8463 1072.5881 1084.4822 1095.1355 1111.5596 1124.5351 1135.3761 1142.6627 1153.5146 1168.9342 1173.7093 1180.3207 1193.9613 1198.1997 1218.0000 1249.2232 1256.5793 1261.3140 1269.1408 1295.3048 1298.7032 1304.1850 1311.1099 1314.3301 1328.5357 1332.5191 1342.0543 1347.1586 1350.8146 1372.4633 1384.2762 1407.4582 1427.1339 1454.6766 1458.0474 1463.9440 1468.4518 1479.3636 1487.8366 1501.1816 1617.1521 1644.7418 1696.5629 2872.2632 2877.0209 2921.1142 2922.9692 2932.9334 2968.5278 2983.6801 2984.2039 2988.1301 3020.6038 3031.4279 3035.8416 3044.6654 3050.1268 3082.3815 3098.8544 3123.1593 3127.1916 3159.2490 3536.1043 3584.2710 3.9664 4.4207 2.6663 3.4140 3.6694 4.0404 2.4002 2.1680 1.6751 1.9410 2.8656 1.7049 2.4977 3.0779 3.3681 2.3624 3.8614 4.1908 2.8015 3.8814 2.7792 3.4665 2.8570 1.2750 4.3788 3.1495 3.1942 3.7674 2.6425 3.8000 3.3175 2.1967 4.8122 2.2852 1.2140 1.5832 2.4127 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