Gaussian 09 GINC-KIMIK2080 CBGUSER 000066362 EM64L-G09RevD.01 30-May-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 260.1607999999998 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29512.inp" -scrdir="/scratch/" chk=000066362.chk nprocshared=4 mem=3GB #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 000066362 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 20 17 18 31 19 20 32 8 9 11 21 10 12 22 10 17 23 18 24 13 15 25 14 16 26 14 19 27 20 28 16 29 30 1.2265 1.2265 1.2223 1.2222 1.3857 1.3857 1.0145 1.3745 1.3746 1.014 1.5635 1.5508 1.552 1.0996 1.5508 1.5519 1.0996 1.5637 1.5698 1.0951 1.5698 1.0951 1.5522 1.5157 1.0942 1.5522 1.5157 1.0942 1.5579 1.5099 1.0971 1.51 1.0971 1.3421 1.0818 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 19 19 20 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 10 10 17 8 8 8 9 9 18 7 7 7 13 13 15 8 8 8 14 14 16 11 11 11 14 14 19 12 12 12 13 13 20 11 11 16 12 12 15 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 31 31 20 32 32 9 11 21 11 21 21 10 12 22 12 22 22 10 17 23 17 23 23 9 18 24 18 24 24 13 15 25 15 25 25 14 16 26 16 26 26 14 19 27 19 27 27 13 20 28 20 28 28 16 29 29 15 30 30 5 9 9 5 10 10 6 13 13 6 14 14 116.4569 121.7628 121.7703 114.9417 122.5111 122.5092 90.0026 109.9104 112.5369 121.0973 111.8211 109.9843 90.0048 109.917 112.5263 121.1066 111.816 109.9816 89.9993 118.1615 115.2582 104.6154 114.0053 112.2278 89.9933 118.1583 115.2531 104.6224 114.0095 112.2314 105.4279 107.4541 111.6773 108.6167 112.2693 111.1119 105.4333 107.4545 111.6822 108.6169 112.2669 111.104 110.025 113.4911 110.7205 104.5718 109.6913 108.1279 110.0157 113.495 110.7184 104.5761 109.6943 108.1287 114.9474 121.9996 123.0524 114.9474 122.0058 123.0462 124.9691 127.8822 107.1486 124.975 127.8808 107.1443 126.9849 125.0734 107.9399 126.9876 125.079 107.9315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 18 18 31 31 17 17 31 31 20 20 32 32 19 19 32 32 9 9 9 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 12 12 12 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 17 17 17 23 23 23 7 7 10 10 23 23 8 8 9 9 24 24 7 7 7 15 15 15 25 25 25 7 7 13 13 25 25 8 8 8 16 16 16 26 26 26 8 8 14 14 26 26 11 11 11 19 19 19 27 27 27 11 11 14 14 27 27 12 12 13 13 28 28 11 11 29 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 1 9 1 9 2 10 2 10 3 13 3 13 4 14 4 14 10 12 22 10 12 22 10 12 22 10 17 23 10 17 23 10 17 23 13 15 25 13 15 25 13 15 25 9 18 24 9 18 24 9 18 24 14 16 26 14 16 26 14 16 26 8 18 24 8 18 24 8 18 24 1 5 1 5 1 5 2 5 2 5 2 5 14 19 27 14 19 27 14 19 27 16 29 16 29 16 29 13 20 28 13 20 28 13 20 28 15 30 15 30 15 30 12 20 28 12 20 28 12 20 28 3 6 3 6 3 6 4 6 4 6 4 6 12 30 12 30 178.8031 -1.1674 -0.0613 179.9682 -178.7998 1.177 0.0645 -179.9587 177.4681 -2.0553 -0.3426 -179.8661 -177.4551 2.0561 0.3557 179.8669 0.0103 -123.3244 113.7359 123.3323 -0.0024 -122.9421 -113.7219 122.9434 0.0037 -0.0102 -106.641 116.7221 -113.4466 139.9226 3.2857 114.3756 7.7447 -128.8921 61.463 -54.2537 -176.3462 164.0855 48.3688 -73.7237 -62.9727 -178.6894 59.2181 -0.0102 106.6248 -116.7428 113.438 -139.9271 -3.2947 -114.3844 -7.7495 128.883 -61.4618 54.2581 176.3441 -164.0963 -48.3765 73.7096 62.9632 178.6831 -59.2309 0.0103 -119.1776 117.8482 119.2022 0.0144 -122.9598 -117.8355 122.9766 0.0024 -81.32 98.6494 -179.3437 0.6256 56.5491 -123.4815 81.3064 -98.6695 179.3259 -0.65 -56.555 123.4692 -61.5352 -178.3038 59.8846 53.3813 -63.3873 174.801 176.6563 59.8876 -61.924 57.3114 -122.4038 -56.2779 124.007 179.7548 0.0396 61.5324 178.3025 -59.8837 -53.3875 63.3827 -174.8036 -176.651 -59.8809 61.9329 -57.3143 122.3997 56.2816 -124.0043 -179.7591 -0.0451 0.0035 -122.2139 122.0293 122.2188 0.0014 -115.7554 -122.029 115.7537 -0.0031 -58.4754 121.0595 -178.394 1.1409 64.7698 -115.6953 58.4676 -121.0552 178.3798 -1.1431 -64.7781 115.699 0.0 -179.7107 179.7117 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9457 LenP2D= 32092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.68D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00515 0.00841 0.00847 0.01139 0.01177 0.01209 0.01551 0.01722 0.01814 0.01861 0.01930 0.02029 0.02608 0.02658 0.02780 0.03090 0.03259 0.03286 0.03390 0.03905 0.04267 0.04288 0.04462 0.04775 0.04828 0.04851 0.04943 0.05275 0.05423 0.05621 0.05684 0.05971 0.06543 0.06609 0.07666 0.07804 0.08215 0.08450 0.08927 0.10014 0.11952 0.15863 0.15975 0.15985 0.15999 0.16246 0.16432 0.16664 0.19112 0.21601 0.22322 0.22947 0.23569 0.23732 0.23940 0.24007 0.24990 0.25000 0.25100 0.25429 0.25815 0.26135 0.27264 0.27694 0.28077 0.30029 0.30030 0.31620 0.33728 0.33746 0.34004 0.34038 0.34201 0.34229 0.34336 0.34386 0.35771 0.35941 0.40108 0.44956 0.45293 0.45754 0.46766 0.48760 0.51203 0.88353 0.92573 0.94133 0.94392 RFO step: Lambda=-6.83757153D-07. 1 2 0.00062553 0.00000088 0.00000451 0.00000446 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 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 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.36651 2.36650 2.36531 2.36531 2.67904 2.67905 1.93424 2.66796 2.66796 1.93422 2.98679 2.98287 2.94624 2.08689 2.98287 2.94624 2.08689 2.95212 2.88645 2.07947 2.88645 2.07947 2.97369 2.87631 2.08276 2.97369 2.87631 2.08276 2.94803 2.90386 2.08951 2.90386 2.08951 2.57597 2.06811 2.06811 2.00747 2.13784 2.13784 2.00136 2.14047 2.14047 1.56499 1.91573 2.01520 2.03959 1.98904 1.91838 1.56498 1.91572 2.01521 2.03958 1.98905 1.91837 1.57660 2.00563 2.00452 1.84575 2.06101 1.94194 1.57661 2.00560 2.00454 1.84574 2.06102 1.94193 1.81932 1.91587 1.95037 1.88273 1.92233 1.96639 1.81932 1.91587 1.95036 1.88273 1.92233 1.96640 1.91933 1.96202 1.89755 1.83988 1.95902 1.88637 1.91933 1.96202 1.89755 1.83988 1.95902 1.88637 2.00178 2.11753 2.16364 2.00178 2.11753 2.16364 2.17842 2.24168 1.86290 2.17842 2.24167 1.86291 2.18342 2.22828 1.87148 2.18342 2.22828 1.87148 3.12548 0.00341 -0.00822 -3.13028 -3.12562 -0.00341 0.00808 3.13028 3.10574 -0.03621 0.00854 -3.13340 -3.10574 0.03620 -0.00854 3.13339 -0.00002 -2.06919 2.03430 2.06916 -0.00001 -2.17971 -2.03433 2.17969 0.00000 0.00002 -1.87763 2.11949 -1.95634 2.44919 0.16313 2.05773 0.18008 -2.10598 1.08652 -0.92621 -3.12099 2.83327 0.82054 -1.37424 -1.14800 3.12246 0.92768 0.00002 1.87767 -2.11947 1.95637 -2.44917 -0.16312 -2.05770 -0.18005 2.10600 -1.08650 0.92622 3.12100 -2.83323 -0.82050 1.37427 1.14802 -3.12244 -0.92767 -0.00002 -2.02566 2.07085 2.02564 0.00000 -2.18668 -2.07086 2.18669 0.00001 -1.41411 1.70701 -3.12303 -0.00190 0.90171 -2.26035 1.41426 -1.70701 3.12317 0.00191 -0.90157 2.26034 -1.08899 -3.13312 1.06227 0.94691 -1.09722 3.09817 3.09952 1.05539 -1.03240 0.97551 -2.18843 -0.99651 2.12274 -3.12208 -0.00283 1.08901 3.13314 -1.06225 -0.94689 1.09724 -3.09815 -3.09951 -1.05538 1.03242 -0.97550 2.18842 0.99652 -2.12274 3.12209 0.00283 -0.00001 -2.11891 2.11479 2.11888 -0.00001 -2.04950 -2.11482 2.04947 -0.00001 -1.03077 2.11119 -3.12168 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0.00010 0.00002 0.00012 0.00003 0.00013 0.00001 0.00000 -0.00021 0.00003 0.00002 -0.00019 -0.00007 -0.00009 -0.00029 0.00000 -0.00011 -0.00002 -0.00012 -0.00003 -0.00013 0.00000 0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 0.00008 0.00000 0.00246 -0.00183 0.00250 -0.00179 0.00221 -0.00207 -0.00245 0.00183 -0.00249 0.00179 -0.00220 0.00207 0.00000 0.00010 -0.00011 0.00000 2.36649 2.36649 2.36532 2.36532 2.67894 2.67895 1.93425 2.66799 2.66799 1.93422 2.98666 2.98290 2.94630 2.08691 2.98290 2.94629 2.08691 2.95223 2.88644 2.07944 2.88643 2.07943 2.97389 2.87619 2.08276 2.97389 2.87619 2.08276 2.94795 2.90387 2.08947 2.90387 2.08947 2.57601 2.06813 2.06813 2.00754 2.13781 2.13781 2.00143 2.14045 2.14045 1.56503 1.91574 2.01525 2.03960 1.98901 1.91831 1.56502 1.91573 2.01525 2.03960 1.98904 1.91831 1.57656 2.00517 2.00472 1.84572 2.06115 1.94207 1.57657 2.00515 2.00475 1.84571 2.06115 1.94206 1.81928 1.91584 1.95035 1.88279 1.92224 1.96650 1.81929 1.91584 1.95034 1.88279 1.92224 1.96650 1.91932 1.96194 1.89743 1.83992 1.95927 1.88631 1.91932 1.96194 1.89742 1.83991 1.95927 1.88631 2.00178 2.11761 2.16356 2.00178 2.11761 2.16356 2.17849 2.24162 1.86290 2.17849 2.24161 1.86290 2.18344 2.22827 1.87147 2.18344 2.22827 1.87147 3.12593 0.00361 -0.00791 -3.13023 -3.12597 -0.00363 0.00787 3.13021 3.10479 -0.03302 0.00677 -3.13103 -3.10479 0.03301 -0.00678 3.13102 -0.00004 -2.06924 2.03430 2.06918 -0.00003 -2.17967 -2.03435 2.17963 -0.00001 0.00004 -1.87749 2.11970 -1.95637 2.44929 0.16329 2.05781 0.18028 -2.10571 1.08656 -0.92620 -3.12108 2.83337 0.82061 -1.37427 -1.14798 3.12244 0.92756 0.00004 1.87756 -2.11964 1.95642 -2.44924 -0.16325 -2.05774 -0.18022 2.10577 -1.08652 0.92624 3.12111 -2.83332 -0.82055 1.37432 1.14800 -3.12242 -0.92754 -0.00004 -2.02518 2.07108 2.02513 -0.00002 -2.18694 -2.07113 2.18691 -0.00001 -1.41470 1.70669 -3.12339 -0.00200 0.90111 -2.26068 1.41476 -1.70666 3.12345 0.00204 -0.90106 2.26071 -1.08900 -3.13312 1.06248 0.94688 -1.09724 3.09836 3.09960 1.05548 -1.03210 0.97551 -2.18833 -0.99649 2.12286 -3.12204 -0.00270 1.08902 3.13314 -1.06246 -0.94686 1.09726 -3.09834 -3.09958 -1.05547 1.03212 -0.97550 2.18832 0.99650 -2.12286 3.12206 0.00270 -0.00002 -2.11883 2.11479 2.11880 -0.00001 -2.04958 -2.11482 2.04955 -0.00002 -1.02831 2.10936 -3.11918 0.01849 1.06573 -2.07978 1.02833 -2.10934 3.11920 -0.01847 -1.06571 2.07980 -0.00002 3.11868 -3.11870 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.005883 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.851856e-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 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 20 17 18 31 19 20 32 8 9 11 21 10 12 22 10 17 23 18 24 13 15 25 14 16 26 14 19 27 20 28 16 29 30 1.2523 1.2523 1.2517 1.2517 1.4177 1.4177 1.0236 1.4118 1.4118 1.0235 1.5805 1.5785 1.5591 1.1043 1.5785 1.5591 1.1043 1.5622 1.5274 1.1004 1.5274 1.1004 1.5736 1.5221 1.1022 1.5736 1.5221 1.1022 1.56 1.5367 1.1057 1.5367 1.1057 1.3631 1.0944 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 19 19 20 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 10 10 17 8 8 8 9 9 18 7 7 7 13 13 15 8 8 8 14 14 16 11 11 11 14 14 19 12 12 12 13 13 20 11 11 16 12 12 15 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 31 31 20 32 32 9 11 21 11 21 21 10 12 22 12 22 22 10 17 23 17 23 23 9 18 24 18 24 24 13 15 25 15 25 25 14 16 26 16 26 26 14 19 27 19 27 27 13 20 28 20 28 28 16 29 29 15 30 30 5 9 9 5 10 10 6 13 13 6 14 14 115.0195 122.4894 122.4895 114.6694 122.6396 122.6397 89.6672 109.763 115.4625 116.8596 113.9633 109.915 89.6667 109.7625 115.463 116.8593 113.9644 109.9148 90.3327 114.9139 114.8506 105.7538 118.0873 111.2649 90.3334 114.9125 114.8519 105.7533 118.0876 111.2645 104.2392 109.7712 111.7478 107.8727 110.1414 112.6661 104.2393 109.7714 111.7472 107.8728 110.1416 112.6661 109.9697 112.4155 108.7215 105.4173 112.2436 108.081 109.9697 112.4156 108.7215 105.4171 112.2436 108.081 114.6933 121.3256 123.9676 114.6934 121.3255 123.9677 124.8141 128.4385 106.7364 124.8141 128.4384 106.7366 125.1008 127.6712 107.228 125.1007 127.6712 107.2281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 18 18 31 31 17 17 31 31 20 20 32 32 19 19 32 32 9 9 9 11 11 11 21 21 21 8 8 8 11 11 11 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 12 12 12 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 17 17 17 23 23 23 7 7 10 10 23 23 8 8 9 9 24 24 7 7 7 15 15 15 25 25 25 7 7 13 13 25 25 8 8 8 16 16 16 26 26 26 8 8 14 14 26 26 11 11 11 19 19 19 27 27 27 11 11 14 14 27 27 12 12 13 13 28 28 11 11 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 1 9 1 9 2 10 2 10 3 13 3 13 4 14 4 14 10 12 22 10 12 22 10 12 22 10 17 23 10 17 23 10 17 23 13 15 25 13 15 25 13 15 25 9 18 24 9 18 24 9 18 24 14 16 26 14 16 26 14 16 26 8 18 24 8 18 24 8 18 24 1 5 1 5 1 5 2 5 2 5 2 5 14 19 27 14 19 27 14 19 27 16 29 16 29 16 29 13 20 28 13 20 28 13 20 28 15 30 15 30 15 30 12 20 28 12 20 28 12 20 28 3 6 3 6 3 6 4 6 4 6 4 6 12 30 12 179.0768 0.1956 -0.4707 -179.352 -179.0846 -0.1956 0.463 179.352 177.9457 -2.0746 0.4895 -179.5308 -177.9455 2.0741 -0.4893 179.5303 -0.0013 -118.5559 116.5568 118.5538 -0.0007 -124.888 -116.5584 124.887 -0.0002 0.0013 -107.5803 121.4381 -112.0901 140.3283 9.3466 117.8994 10.3177 -120.6639 62.2529 -53.0677 -178.8193 162.3341 47.0135 -78.7381 -65.7756 178.9037 53.1521 0.0013 107.5826 -121.4365 112.0918 -140.327 -9.346 -117.8972 -10.316 120.6649 -62.2521 53.0687 178.8201 -162.3322 -47.0114 78.7399 65.7765 -178.9027 -53.1513 -0.0013 -116.062 118.6508 116.0606 0.0 -125.2873 -118.6514 125.288 0.0007 -81.0228 97.8046 -178.9365 -0.1091 51.6643 -129.5083 81.0308 -97.8046 178.9446 0.1092 -51.6564 129.5081 -62.3945 -179.5146 60.8635 54.2539 -62.8662 177.5119 177.5897 60.4696 -59.1524 55.8924 -125.3878 -57.0959 121.6239 -178.8818 -0.162 62.3957 179.5157 -60.8623 -54.253 62.867 -177.5109 -177.589 -60.469 59.1531 -55.892 125.3874 57.0965 -121.624 178.8828 0.1622 -0.0007 -121.4045 121.1687 121.403 -0.0008 -117.4276 -121.1702 117.426 -0.0008 -59.0588 120.9621 -178.8591 1.1618 60.9351 -119.044 59.0594 -120.9608 178.8597 -1.1606 -60.9345 119.0452 -0.0006 178.6815 -178.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 260.1607999999998 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609500 0.000000 7.314539 8.644871 0.000000 8.645272 7.314566 4.606700 0.000000 2.317834 2.317941 7.891130 7.891406 0.000000 7.969351 7.969166 2.324789 2.324839 7.862035 0.000000 3.426206 4.352475 4.510222 5.248472 3.393014 4.626791 0.000000 4.352754 3.426035 5.248246 4.510354 3.393141 4.626737 1.563500 0.000000 2.516564 3.679808 5.779784 6.372669 2.380577 5.934451 1.550785 2.202200 0.000000 3.679757 2.516496 6.372662 5.780037 2.380525 5.934589 2.202280 1.550838 1.563700 0.000000 4.566495 5.738639 3.090672 4.650404 4.876703 3.488546 1.552025 2.550699 2.701844 3.376209 0.000000 5.738702 4.566352 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85918 0.97744 0.83705 1.22900 1.10363 1.05961 0.38198 0.23699 0.35722 1.13249 0.85918 0.97745 0.83705 1.22901 1.10362 1.05962 0.38200 0.23697 0.35720 1.13247 0.85919 0.97496 0.84079 1.28117 1.09233 1.02565 0.39737 0.22479 0.34931 1.13247 0.85919 0.97496 0.84078 1.28113 1.09237 1.02565 0.39734 0.22481 0.34929 1.15918 0.83103 0.84246 0.66853 1.03190 0.99998 1.10709 0.24732 0.02922 0.41742 1.15915 0.83101 0.84234 0.66741 1.02201 1.00371 1.12407 0.20337 0.01190 0.44394 1.17434 0.81395 0.72301 0.60022 0.84535 0.86559 0.90179 0.04182 0.04607 0.16914 1.17434 0.81395 0.72301 0.60013 0.84537 0.86560 0.90179 0.04169 0.04604 0.16901 1.17429 0.81395 0.72062 0.64561 0.85591 0.86466 0.91314 0.08858 0.05542 0.18069 1.17429 0.81395 0.72062 0.64561 0.85591 0.86468 0.91311 0.08856 0.05543 0.18075 1.17428 0.81404 0.72399 0.64611 0.84347 0.93952 0.85818 0.09033 0.21619 -0.03201 1.17428 0.81404 0.72398 0.64616 0.84350 0.93952 0.85818 0.09033 0.21618 -0.03201 1.17425 0.81398 0.72293 0.60177 0.87381 0.86898 0.91600 0.06532 0.01987 0.20604 1.17425 0.81398 0.72292 0.60183 0.87377 0.86898 0.91598 0.06534 0.01990 0.20602 1.17440 0.81401 0.75093 0.52683 0.76258 0.93549 0.90803 0.23472 0.03918 0.10369 1.17440 0.81401 0.75092 0.52686 0.76258 0.93547 0.90803 0.23471 0.03917 0.10369 1.17454 0.81399 0.79459 0.26172 0.87694 0.85272 0.75773 0.17392 0.05508 0.15833 1.17454 0.81399 0.79459 0.26172 0.87692 0.85272 0.75775 0.17391 0.05509 0.15832 1.17447 0.81392 0.79614 0.21667 0.91161 0.86401 0.74176 0.18194 0.05781 0.15335 1.17447 0.81392 0.79614 0.21672 0.91159 0.86399 0.74176 0.18194 0.05783 0.15334 0.52041 0.18194 0.52040 0.18200 0.51367 0.17679 0.51366 0.17682 0.51762 0.20095 0.51762 0.20098 0.51588 0.19694 0.51589 0.19693 0.51921 0.22633 0.51918 0.22639 0.48578 0.15604 0.48619 0.15971 -0.3181 0.0005 0.3441 0.4686 -125.5210 -144.6917 -104.5879 0.0017 0.7281 0.0001 -0.5874 -19.7582 20.3457 0.0017 0.7281 0.0001 -9.8520 0.0058 1.2536 -5.6641 0.0085 -1.4048 -0.0181 -0.0005 14.0142 0.0211 -4681.2444 -1557.9406 -423.9392 0.0973 -71.6420 -0.0078 0.0008 3.1511 0.0038 -1580.5251 -867.5084 -281.1636 0.0010 21.9518 -0.0127 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 0 260.1607999999998 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702118 0.000000 7.302730 8.683308 0.000000 8.683275 7.302738 4.693548 0.000000 2.367548 2.367549 7.917241 7.917223 0.000000 7.947883 7.947904 2.364780 2.364780 7.851314 0.000000 3.376332 4.339563 4.585196 5.333134 3.344208 4.670539 0.000000 4.339520 3.376362 5.333144 4.585195 3.344193 4.670544 1.580543 0.000000 2.505921 3.691236 5.828993 6.427255 2.364335 5.947761 1.578469 2.227263 0.000000 3.691244 2.505919 6.427223 5.828994 2.364341 5.947743 2.227251 1.578466 1.562194 0.000000 4.485813 5.701941 3.167835 4.733094 4.817035 3.532742 1.559083 2.568131 2.673211 3.355911 0.000000 5.701922 4.485814 4.733082 3.167842 4.817022 3.532736 2.568121 1.559081 3.355937 2.673204 2.634876 0.000000 5.676033 6.289151 2.505765 3.687942 5.754847 2.374795 2.472630 2.929104 3.933751 4.232186 1.573607 2.566463 0.000000 6.289090 5.676077 3.687944 2.505764 5.754833 2.374797 2.929086 2.472632 4.232195 3.933744 2.566460 1.573609 1.560028 0.000000 5.223670 5.804815 3.650338 4.441081 5.272817 3.541610 2.520495 2.916746 3.008668 3.343855 1.522078 2.430727 2.502623 2.896496 0.000000 5.804860 5.223622 4.441045 3.650363 5.272817 3.541599 2.916746 2.520496 3.343898 3.008645 2.430727 1.522076 2.896489 2.502624 1.363144 0.000000 1.252302 3.579639 6.974149 7.737165 1.417689 7.265883 2.618388 3.261275 1.527442 2.463582 3.922129 4.656672 5.075406 5.430525 4.499003 4.847798 0.000000 3.579641 1.252300 7.737153 6.974121 1.417692 7.265862 3.261276 2.618366 2.463574 1.527442 4.656661 3.922101 5.430526 5.075387 4.847761 4.498970 2.391595 0.000000 6.951386 7.713584 1.251668 3.567000 7.208635 1.411824 3.880983 4.338101 5.212308 5.557105 2.584895 3.597902 1.536656 2.463653 3.023072 3.518405 6.434817 6.862331 0.000000 7.713549 6.951408 3.567001 1.251668 7.208625 1.411825 4.338091 3.880986 5.557129 5.212303 3.597912 2.584899 2.463651 1.536656 3.518432 3.023084 6.862344 6.434794 2.377054 0.000000 3.186062 4.695582 4.770964 5.885321 3.443142 5.095366 1.104336 2.284400 2.264309 3.013243 2.196188 3.389643 2.738248 3.383038 3.479456 3.944045 2.705172 3.656359 4.174565 4.841596 0.000000 4.695498 3.186140 5.885354 4.770948 3.443117 5.095378 2.284407 1.104337 3.013245 2.264321 3.389663 2.196184 3.383072 2.738255 3.944050 3.479454 3.656343 2.705156 4.841624 4.174564 2.530106 0.000000 2.843114 4.505652 5.778409 6.751751 3.180799 6.087910 2.272088 3.044553 1.100407 2.295661 2.779859 3.817617 4.263855 4.715304 2.758301 3.339210 2.182469 3.313217 5.311516 5.864211 3.039830 3.976789 0.000000 4.505684 2.843067 6.751698 5.778438 3.180801 6.087893 3.044541 2.272103 2.295666 1.100409 3.817581 2.779873 4.715294 4.263865 3.339149 2.758276 3.313225 2.182465 5.864175 5.311529 3.976784 3.039860 2.598379 0.000000 4.396102 6.486297 2.975653 5.617774 5.254197 4.055944 2.217847 3.544666 3.107021 4.148554 1.102151 3.736416 2.210290 3.525895 2.196448 3.379130 4.134284 5.353630 2.843691 4.425550 2.518679 4.310807 3.003218 4.646368 0.000000 6.486272 4.396087 5.617762 2.975659 5.254171 4.055937 3.544654 2.217838 4.148579 3.107020 3.736416 1.102150 3.525898 2.210295 3.379130 2.196447 5.353632 4.134247 4.425542 2.843694 4.310782 2.518660 4.646411 3.003252 4.837446 0.000000 5.566676 6.500827 2.840660 4.395504 5.791188 3.095188 2.680415 3.312632 4.243369 4.663801 2.194496 3.336476 1.105721 2.227611 3.459111 3.902963 5.111255 5.644291 2.153741 3.215080 2.475968 3.492232 4.718527 5.337919 2.526475 4.240199 0.000000 6.500711 5.566748 4.395519 2.840658 5.791154 3.095199 3.312596 2.680406 4.663787 4.243362 3.336463 2.194497 2.227611 1.105720 3.902963 3.459111 5.644260 5.111232 3.215093 2.153743 3.492171 2.475964 5.337907 4.718547 4.240184 2.526485 2.397158 0.000000 5.607584 6.603341 3.827594 5.175781 5.926578 4.070341 3.386947 3.944464 3.595148 4.118829 2.290519 3.472818 3.348242 3.904499 1.094396 2.173223 5.024647 5.606380 3.509768 4.297197 4.295858 4.999742 3.014498 3.975728 2.517124 4.341187 4.273036 4.945513 0.000000 6.603412 5.607502 5.175735 3.827623 5.926577 4.070324 3.944466 3.386944 4.118881 3.595127 3.472818 2.290517 3.904490 3.348243 2.173223 1.094396 5.606422 5.024608 4.297164 3.509780 4.999739 4.295850 3.975809 3.014474 4.341188 2.517121 4.945510 4.273039 2.586077 0.000000 2.687513 2.687516 8.815940 8.815911 1.023556 8.788779 4.264960 4.264940 3.347517 3.347523 5.762753 5.762733 6.649151 6.649134 6.286410 6.286406 2.148579 2.148582 8.126532 8.126515 4.195946 4.195914 4.110669 4.110670 6.139431 6.139394 6.583866 6.583826 6.928012 6.928006 0.000000 8.898554 8.898564 2.688512 2.688513 8.844536 1.023546 5.657428 5.657431 6.888861 6.888840 4.437668 4.437660 3.358360 3.358362 4.298160 4.298148 8.236506 8.236481 2.144691 2.144692 6.091287 6.091296 6.948713 6.948691 4.857062 4.857053 4.023299 4.023312 4.649723 4.649703 9.792195 0.000000 0.7570234 0.2325602 0.1950204 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9449 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.17D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.468742218610 -949.113564678128 0.355177540482 -949.783199172364 -0.669634494236 -949.905873810999 -0.122674638636 -949.915127182907 -0.009253371908 -949.916924742943 -0.001797560036 -949.917129155377 -0.000204412434 -949.917159208222 -0.000030052845 -949.917161267919 -0.000002059696 -949.916842345718 0.000318922201 -949.916843025454 -0.000000679736 -949.916842880591 0.000000144863 -949.916843260501 -0.000000379910 -949.916843301969 -0.000000041468 -949.916843302632 -0.000000000663 -949.916843302732 -0.000000000100 -949.916843302716 0.000000000016 -949.916843302731 -0.000000000015 -949.916843303 18 9.466310475877e+02 -5.364389698679e+03 1.894709549507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25146529e-01 2.05626765e-04 1.35368151e-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 8 8 8 8 7 7 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 0.012813746 -0.034833493 -0.007216189 0.012818662 0.034835348 -0.007235549 -0.021953241 -0.042477026 0.006790515 -0.021955206 0.042475157 0.006791107 0.009292808 0.000039052 -0.004918817 -0.026684819 0.000027837 0.005925572 -0.002854460 -0.004770224 -0.017493141 -0.002784801 0.004765991 -0.017584581 0.018033698 0.004952829 0.004404470 0.017944085 -0.004944983 0.004408044 0.008877241 -0.003983161 0.008268836 0.008801121 0.004030077 0.008304957 0.009782126 0.010906495 -0.004731513 0.009800563 -0.010881251 -0.004687667 -0.002047170 -0.014740273 -0.001122047 -0.002059551 0.014739426 -0.001073350 -0.037471913 0.010630130 0.018273514 -0.037444044 -0.010685041 0.018290236 0.024317134 0.005970597 -0.005402100 0.024366853 -0.006032384 -0.005387696 -0.001872132 -0.004020133 -0.003563209 -0.001870960 0.004025928 -0.003552668 0.002162565 -0.006714103 0.001876115 0.002173288 0.006701723 0.001861944 -0.001901919 -0.005514232 -0.002911055 -0.001894232 0.005505022 -0.002919011 0.002472592 -0.005946363 -0.003410862 0.002475173 0.005949275 -0.003425929 -0.001330094 -0.006334057 0.006310835 -0.001326288 0.006319924 0.006273335 0.007339299 0.000005710 -0.003496506 -0.008020125 -0.000003797 0.002352409 0.042477026 0.013195867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.933927130985 -949.933957171671 -0.000030040686 -949.933956993010 0.000000178661 -949.933957445126 -0.000000452116 -949.933957533464 -0.000000088338 -949.933957559866 -0.000000026402 -949.933957560352 -0.000000000486 -949.933957560382 -0.000000000030 -949.933957560350 0.000000000032 -949.933957560 9 9.455946046635e+02 -5.343665442206e+03 1.884992760218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 -18.776574 -18.776574 -18.775011 -18.775010 -14.069783 -14.067928 -10.038975 -10.038959 -10.037448 -10.037430 -9.951442 -9.951375 -9.945436 -9.945414 -9.944986 -9.944930 -9.943611 -9.943541 -9.928252 -9.927755 -0.997159 -0.994703 -0.979926 -0.977584 -0.892025 -0.889860 -0.839671 -0.784401 -0.727289 -0.724650 -0.678084 -0.659526 -0.628097 -0.606065 -0.585439 -0.567755 -0.560839 -0.556345 -0.539594 -0.504220 -0.483575 -0.472281 -0.461396 -0.440396 -0.437821 -0.423923 -0.415626 -0.415568 -0.407072 -0.403750 -0.387249 -0.387245 -0.382542 -0.380489 -0.377607 -0.371303 -0.368227 -0.357782 -0.351873 -0.332802 -0.322956 -0.309043 -0.293311 -0.287178 -0.270166 -0.268384 -0.252716 -0.251093 -0.245516 -0.229155 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AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000066362 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31218.inp" -scrdir="/scratch/" chk=000066362-Freq.chk nprocshared=8 mem=31GB #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 000066362 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000489 0.000087 0.006941 0.001162 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.732417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.1441000151 224 528 224 71 71 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 32 32 32 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 0 260.1607999999998 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702118 0.000000 7.302730 8.683307 0.000000 8.683275 7.302738 4.693549 0.000000 2.367547 2.367549 7.917241 7.917223 0.000000 7.947883 7.947904 2.364780 2.364780 7.851314 0.000000 3.376332 4.339564 4.585195 5.333135 3.344209 4.670539 0.000000 4.339520 3.376362 5.333144 4.585194 3.344194 4.670544 1.580544 0.000000 2.505921 3.691237 5.828993 6.427255 2.364335 5.947761 1.578469 2.227264 0.000000 3.691244 2.505919 6.427223 5.828994 2.364341 5.947743 2.227251 1.578467 1.562194 0.000000 4.485813 5.701941 3.167835 4.733095 4.817035 3.532742 1.559082 2.568131 2.673211 3.355911 0.000000 5.701921 4.485813 4.733082 3.167843 4.817022 3.532736 2.568121 1.559081 3.355937 2.673204 2.634876 0.000000 5.676033 6.289151 2.505765 3.687943 5.754846 2.374796 2.472629 2.929104 3.933751 4.232185 1.573607 2.566463 0.000000 6.289091 5.676077 3.687944 2.505764 5.754834 2.374797 2.929086 2.472632 4.232195 3.933743 2.566461 1.573610 1.560029 0.000000 5.223670 5.804815 3.650339 4.441081 5.272817 3.541611 2.520495 2.916746 3.008668 3.343855 1.522078 2.430727 2.502624 2.896497 0.000000 5.804860 5.223622 4.441045 3.650362 5.272817 3.541599 2.916746 2.520496 3.343899 3.008645 2.430727 1.522076 2.896489 2.502624 1.363144 0.000000 1.252301 3.579640 6.974149 7.737165 1.417689 7.265883 2.618388 3.261276 1.527442 2.463582 3.922129 4.656672 5.075406 5.430526 4.499003 4.847798 0.000000 3.579641 1.252300 7.737153 6.974121 1.417692 7.265862 3.261276 2.618366 2.463574 1.527443 4.656661 3.922101 5.430525 5.075387 4.847761 4.498970 2.391596 0.000000 6.951385 7.713583 1.251669 3.567001 7.208634 1.411824 3.880982 4.338100 5.212308 5.557104 2.584895 3.597902 1.536655 2.463653 3.023072 3.518405 6.434817 6.862330 0.000000 7.713549 6.951407 3.567001 1.251669 7.208625 1.411825 4.338091 3.880985 5.557130 5.212303 3.597912 2.584899 2.463651 1.536655 3.518432 3.023084 6.862345 6.434794 2.377054 0.000000 3.186062 4.695582 4.770963 5.885321 3.443142 5.095365 1.104335 2.284400 2.264309 3.013242 2.196188 3.389643 2.738248 3.383038 3.479456 3.944044 2.705172 3.656359 4.174564 4.841596 0.000000 4.695498 3.186140 5.885354 4.770948 3.443117 5.095378 2.284408 1.104336 3.013246 2.264321 3.389664 2.196184 3.383072 2.738256 3.944050 3.479454 3.656344 2.705156 4.841623 4.174564 2.530106 0.000000 2.843113 4.505651 5.778409 6.751752 3.180798 6.087910 2.272088 3.044554 1.100407 2.295660 2.779860 3.817616 4.263855 4.715305 2.758302 3.339211 2.182468 3.313217 5.311516 5.864211 3.039830 3.976789 0.000000 4.505684 2.843067 6.751699 5.778438 3.180801 6.087893 3.044541 2.272103 2.295666 1.100409 3.817581 2.779873 4.715294 4.263865 3.339149 2.758276 3.313225 2.182465 5.864175 5.311529 3.976784 3.039860 2.598378 0.000000 4.396103 6.486298 2.975652 5.617774 5.254197 4.055944 2.217847 3.544667 3.107021 4.148554 1.102151 3.736416 2.210290 3.525895 2.196449 3.379130 4.134285 5.353631 2.843691 4.425550 2.518680 4.310807 3.003219 4.646368 0.000000 6.486272 4.396086 5.617762 2.975659 5.254171 4.055938 3.544655 2.217838 4.148579 3.107020 3.736416 1.102151 3.525899 2.210295 3.379130 2.196447 5.353632 4.134247 4.425542 2.843695 4.310782 2.518660 4.646411 3.003252 4.837446 0.000000 5.566677 6.500828 2.840660 4.395505 5.791188 3.095188 2.680415 3.312632 4.243369 4.663801 2.194496 3.336476 1.105720 2.227612 3.459112 3.902963 5.111256 5.644291 2.153741 3.215080 2.475968 3.492232 4.718527 5.337919 2.526476 4.240200 0.000000 6.500711 5.566747 4.395519 2.840659 5.791154 3.095200 3.312596 2.680405 4.663787 4.243361 3.336463 2.194497 2.227611 1.105721 3.902964 3.459110 5.644260 5.111232 3.215093 2.153743 3.492171 2.475964 5.337907 4.718547 4.240184 2.526486 2.397158 0.000000 5.607584 6.603341 3.827594 5.175781 5.926578 4.070342 3.386947 3.944465 3.595148 4.118829 2.290520 3.472818 3.348242 3.904500 1.094396 2.173223 5.024647 5.606380 3.509768 4.297197 4.295858 4.999743 3.014499 3.975728 2.517123 4.341188 4.273037 4.945513 0.000000 6.603411 5.607502 5.175734 3.827623 5.926577 4.070324 3.944466 3.386944 4.118881 3.595126 3.472818 2.290516 3.904490 3.348242 2.173223 1.094396 5.606422 5.024608 4.297163 3.509780 4.999738 4.295849 3.975809 3.014474 4.341188 2.517120 4.945510 4.273038 2.586077 0.000000 2.687513 2.687516 8.815940 8.815911 1.023556 8.788779 4.264960 4.264941 3.347517 3.347522 5.762753 5.762733 6.649151 6.649134 6.286409 6.286407 2.148579 2.148582 8.126531 8.126515 4.195946 4.195914 4.110668 4.110670 6.139432 6.139394 6.583867 6.583825 6.928012 6.928006 0.000000 8.898554 8.898564 2.688513 2.688513 8.844536 1.023547 5.657428 5.657431 6.888861 6.888840 4.437668 4.437661 3.358361 3.358362 4.298161 4.298148 8.236507 8.236482 2.144692 2.144692 6.091287 6.091296 6.948713 6.948691 4.857063 4.857053 4.023300 4.023313 4.649723 4.649702 9.792195 0.000000 C14H12N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:15,16,11,12,7,8,13,14,9,10,19,20,17,18,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:1.3,2.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:32O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s8s9;s7;s8;s11;s12s13;s11;s12s15;s1s5s9;s2s5s10;s3s6s13;s4s6s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7570233 0.2325602 0.1950204 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= 10440 NPrTT= 54412 LenC2= 9449 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.17D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.488231592356 -949.572073073840 -0.083841481484 -949.788125643706 -0.216052569866 -948.774973710430 1.013151933276 -949.845347279675 -1.070373569245 -949.927947336784 -0.082600057109 -949.933923403658 -0.005976066874 -949.934165727290 -0.000242323631 -949.934175757578 -0.000010030289 -949.933958499013 0.000217258565 -949.933956646539 0.000001852473 -949.933959469610 -0.000002823071 -949.933959574178 -0.000000104568 -949.933959618423 -0.000000044244 -949.933959619922 -0.000000001500 -949.933959620021 -0.000000000099 -949.933959620078 -0.000000000057 -949.933959620019 0.000000000060 -949.933959620 18 9.455946016841e+02 -5.343665397407e+03 1.884992736087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237394. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 4.06D+02 8.78D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 1.60D+02 1.31D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 7.47D-01 8.42D-02. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.30D-03 3.42D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.62D-07 3.02D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.29D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 1.80D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 484 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.420 0.000 177.784 -7.716 0.000 109.222 257.480 0.001 433.788 -18.250 0.001 193.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.800S 2017-05-30T23:26:20.000+02:00 -18.77657 -18.77657 -18.77501 -18.77501 -14.06978 -14.06793 -10.03898 -10.03896 -10.03745 -10.03743 -9.95144 -9.95138 -9.94544 -9.94541 -9.94499 -9.94493 -9.94361 -9.94354 -9.92825 -9.92776 -0.99716 -0.99470 -0.97993 -0.97758 -0.89203 -0.88986 -0.83967 -0.78440 -0.72729 -0.72465 -0.67808 -0.65953 -0.62810 -0.60607 -0.58544 -0.56776 -0.56084 -0.55635 -0.53959 -0.50422 -0.48358 -0.47228 -0.46140 -0.44040 -0.43782 -0.42392 -0.41563 -0.41557 -0.40707 -0.40375 -0.38725 -0.38725 -0.38254 -0.38049 -0.37761 -0.37130 -0.36823 -0.35778 -0.35187 -0.33280 -0.32296 -0.30904 -0.29331 -0.28718 -0.27017 -0.26838 -0.25272 -0.25109 -0.24552 -0.22916 -0.22451 -0.08963 -0.08502 -0.05527 -0.04620 -0.03896 0.03496 0.04660 0.04880 0.05484 0.07126 0.08398 0.08496 0.09463 0.10011 0.10209 0.10991 0.11601 0.11898 0.12444 0.13207 0.13977 0.14594 0.14914 0.15553 0.16130 0.17472 0.18764 0.18787 0.19379 0.21002 0.21337 0.21384 0.22402 0.23124 0.23445 0.24787 0.25484 0.25586 0.25874 0.26847 0.26983 0.29721 0.30361 0.31255 0.31826 0.33031 0.33281 0.33473 0.34454 0.34679 0.35025 0.35967 0.36291 0.37296 0.38508 0.39736 0.39763 0.40930 0.40956 0.42631 0.43552 0.44042 0.44644 0.44972 0.45117 0.46889 0.47047 0.47080 0.48280 0.48313 0.50332 0.50693 0.52593 0.52757 0.52989 0.53366 0.55016 0.58025 0.58801 0.59942 0.62054 0.63609 0.64176 0.66540 0.69649 0.70446 0.70514 0.74372 0.74807 0.74914 0.76147 0.77958 0.78673 0.80686 0.81119 0.81727 0.83567 0.83794 0.84076 0.86029 0.87037 0.90123 0.90589 0.90973 0.93711 0.94474 0.96701 0.97935 1.01282 1.02434 1.02686 1.04822 1.05991 1.07235 1.08671 1.10470 1.13625 1.15295 1.15778 1.20949 1.22813 1.28850 1.33118 1.34207 1.36518 1.41640 1.42829 1.55142 1.64857 1.65764 1.66339 1.69653 1.73568 22.30206 22.41125 22.43958 22.46453 22.48476 22.53977 22.58575 22.60591 22.60655 22.63637 22.64357 22.69758 22.70646 22.70791 31.43141 31.43566 41.51443 41.52111 41.53460 41.54564 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 O O O O N N 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 -0.193795 -0.193793 -0.194513 -0.194512 -0.365754 -0.348022 -0.187267 -0.187282 -0.280797 -0.280805 -0.257935 -0.257932 -0.244143 -0.244139 -0.246466 -0.246467 0.098492 0.098498 0.108213 0.108211 0.287739 0.287740 0.300809 0.300810 0.280342 0.280342 0.282393 0.282390 0.251396 0.251397 0.352749 0.352101 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 19 20 O O O O N N C C C C C C C C C C C C C C -0.193795 -0.193793 -0.194513 -0.194512 -0.013005 0.004080 0.100472 0.100457 0.020013 0.020005 0.022406 0.022410 0.038250 0.038251 0.004930 0.004930 0.098492 0.098498 0.108213 0.108211 0.00000 -1.27799767e-01 -7.42072370e-06 1.23381067e-01 1.81419763e+02 2.45641385e-04 1.77783827e+02 -7.71567199e+00 1.12077039e-04 1.09222431e+02 -22.3131 -6.8727 -4.8462 -0.0009 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