Gaussian 09 GINC-KIMIK2105 CBGUSER 000145951 EM64L-G09RevD.01 21-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 366.2380999999998 0 1 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28112.inp" -scrdir="/scratch/" chk=000145951.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 000145951 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 32 16 16 16 16 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 0 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 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 1 1 2 2 3 3 4 5 6 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 16 19 19 20 20 21 21 22 22 23 24 25 25 25 6 7 8 15 16 25 10 26 17 18 39 26 17 18 12 15 19 16 20 14 17 27 28 18 29 30 21 22 24 31 23 32 23 33 24 34 35 36 26 37 38 1.632 1.4521 1.4514 1.7576 1.3658 1.4247 1.4119 1.3657 1.2213 1.2213 0.986 1.2237 1.3585 1.3586 1.4154 1.4044 1.4043 1.4043 1.4043 1.5302 1.5049 1.0939 1.0939 1.5048 1.0939 1.0939 1.3951 1.3952 1.3952 1.0827 1.3952 1.0878 1.3918 1.0857 1.3916 1.0866 1.0862 1.0862 1.5072 1.0967 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 16 10 1 3 3 17 12 12 15 11 11 16 14 14 14 17 17 27 13 13 13 18 18 29 1 1 11 2 2 12 4 4 10 5 5 10 11 11 24 12 12 23 15 15 23 16 16 24 20 20 21 19 19 22 2 2 2 26 26 37 3 3 9 1 1 1 1 1 1 2 3 6 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 7 8 15 8 15 15 25 26 39 17 18 18 15 19 19 16 20 20 17 27 28 27 28 28 18 29 30 29 30 30 11 21 21 12 22 22 10 13 13 10 14 14 24 31 31 23 32 32 23 33 33 24 34 34 21 35 35 22 36 36 26 37 38 37 38 38 9 25 25 107.2788 108.4016 104.8335 121.1392 107.56 106.5101 116.8964 112.0286 115.4439 121.6128 121.6146 116.681 119.2719 119.2802 121.448 119.2696 119.2791 121.4513 105.0728 111.3084 111.2683 109.8002 109.8131 109.4943 105.0719 111.2722 111.2977 109.8179 109.8044 109.4935 122.7995 116.5243 120.6762 121.3663 117.9479 120.6858 128.6254 124.8913 106.4805 128.6194 124.8981 106.4798 120.675 123.8843 115.3694 120.6796 121.1488 118.1716 120.0538 122.3945 117.5515 120.0358 120.933 119.0266 120.0394 119.917 120.0436 120.0536 119.9903 119.9508 109.939 110.8028 108.8679 107.9652 108.565 110.669 126.2459 108.9931 124.761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 15 6 6 7 7 8 8 25 25 16 16 16 26 26 10 10 3 3 18 18 3 3 17 17 15 15 19 19 12 12 19 19 12 12 15 15 11 11 20 20 11 11 16 16 17 17 17 27 27 27 28 28 28 14 14 27 27 28 28 13 13 29 29 30 30 1 1 11 11 2 2 12 12 11 11 31 31 12 12 32 32 15 15 33 33 16 16 34 34 2 2 37 37 38 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 6 6 6 15 15 15 15 15 15 16 16 25 25 25 10 10 26 26 17 17 17 17 18 18 18 18 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 39 39 39 11 21 11 21 11 21 12 22 26 37 38 17 18 9 25 4 13 4 13 5 14 5 14 16 20 16 20 1 21 1 21 24 31 24 31 2 22 2 22 23 32 23 32 18 29 30 18 29 30 18 29 30 4 10 4 10 4 10 5 10 5 10 5 10 23 33 23 33 24 34 24 34 22 36 22 36 21 35 21 35 20 35 20 35 19 36 19 36 3 9 3 9 3 9 -52.4977 175.1081 61.6592 69.9854 -110.0046 -176.0554 3.9546 -44.7924 135.2176 -119.9945 59.9993 150.7192 31.4568 -90.4719 89.9958 -93.6002 0.076 -179.9967 0.8303 -178.5764 -175.7426 4.8507 -0.8479 178.5733 175.725 -4.8538 -179.98 0.0091 -0.0061 179.983 -179.9962 -0.0066 0.0305 -179.9799 0.0067 176.7921 179.98 -3.2346 179.9942 0.0006 0.0053 -179.9883 -0.0126 -179.9895 179.9763 -0.0006 -0.0046 -118.7961 118.784 -118.7944 122.4141 -0.0058 118.7797 -0.0117 -122.4316 177.9336 -2.6315 -62.2685 117.1663 58.1764 -122.3887 -177.9123 2.6391 -58.1486 122.4028 62.3009 -117.1477 179.9977 0.1933 0.0075 -179.7968 -179.9892 0.7913 0.0046 -179.2149 -0.0015 179.1685 -177.0484 2.1217 0.0135 179.9611 179.9911 -0.0613 -0.0108 -179.9584 179.8028 -0.1447 -0.0041 -179.1745 179.2302 0.0598 -179.9479 -0.0192 -58.9645 120.9642 61.0573 -119.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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= 17391 NPrTT= 89837 LenC2= 13175 LenP2D= 40921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.30D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00323 0.00533 0.00668 0.00781 0.01153 0.01291 0.01641 0.01729 0.01933 0.01996 0.02003 0.02014 0.02046 0.02076 0.02095 0.02099 0.02103 0.02157 0.02167 0.02174 0.02179 0.02193 0.02236 0.02278 0.02341 0.02998 0.03586 0.04064 0.04929 0.05396 0.05720 0.06928 0.07494 0.08799 0.09059 0.09140 0.09703 0.09959 0.10930 0.11408 0.11898 0.14207 0.15588 0.15930 0.15998 0.16012 0.16035 0.16118 0.16347 0.17600 0.20538 0.21017 0.22018 0.22137 0.22683 0.22810 0.22895 0.23726 0.24064 0.24775 0.24889 0.24999 0.25038 0.25059 0.25172 0.25330 0.25725 0.26693 0.27299 0.28920 0.30670 0.30872 0.31752 0.32224 0.32786 0.34102 0.34331 0.34367 0.34406 0.34429 0.34473 0.35102 0.35253 0.35287 0.35333 0.35512 0.35898 0.39126 0.41860 0.41939 0.43176 0.43859 0.43979 0.44919 0.45646 0.45765 0.46503 0.46673 0.47775 0.48637 0.48709 0.49363 0.50713 0.51992 0.54472 0.66402 0.94011 0.94070 0.94803 0.95171 RFO step: Lambda=-3.57589797D-07. 1 2 3 0.00164619 0.00000204 0.00000000 0.00000104 0.00000032 0.00000032 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 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 3.51783 3.05752 3.06119 3.56235 2.65701 2.74113 2.68658 2.75698 2.35333 2.35240 1.89301 2.31910 2.69026 2.69146 2.74521 2.70487 2.70989 2.72503 2.70342 2.93782 2.89439 2.08434 2.08481 2.89540 2.08484 2.08430 2.62728 2.64054 2.63390 2.06384 2.63947 2.06611 2.69466 2.06898 2.69863 2.06644 2.06707 2.06893 2.87052 2.09479 2.09658 1.90536 1.87527 1.67186 2.07733 1.90577 1.98283 2.04840 1.96286 1.86965 2.12097 2.12560 2.03646 2.00737 2.08981 2.18601 2.06263 2.10452 2.11602 1.85803 1.96974 1.97146 1.89287 1.89818 1.87149 1.85902 1.97140 1.96969 1.89789 1.89242 1.87131 2.11188 1.98998 2.18132 1.98938 2.17571 2.11810 2.18532 2.26200 1.83587 2.18773 2.26093 1.83453 2.08904 2.09398 2.10008 2.11154 2.06460 2.10704 2.06557 2.09716 2.12045 2.08125 2.12432 2.07761 2.09603 2.10314 2.08401 2.12554 2.08691 2.07073 1.86636 1.95351 1.95058 1.90446 1.89633 1.89142 2.16377 1.83714 2.28225 1.22223 -1.05304 -3.09486 1.25292 -1.89172 -3.06452 0.07403 -0.70030 2.43825 3.12996 -0.01159 -3.11577 1.08266 -1.04261 1.53334 -1.58883 0.03337 -3.10113 -0.02241 3.11984 3.10071 -0.04023 0.02048 -3.11935 -3.10259 0.04076 3.13609 -0.00046 -0.00375 -3.14030 3.13611 -0.00208 -0.00734 3.13765 0.00377 -3.12407 -3.13588 0.01946 -3.13990 0.00165 -0.00338 3.13818 -0.00098 3.14123 -3.13739 0.00483 0.00088 -2.08142 2.07549 -2.07366 2.12721 0.00094 2.08292 0.00061 -2.12566 -3.11944 0.02146 -0.99526 2.14564 1.03457 -2.10772 3.12058 -0.02287 -1.03306 2.10667 0.99615 -2.14730 -3.13255 0.00501 0.00585 -3.13977 -3.14118 -0.00117 0.00046 3.14046 -0.00163 -3.14061 3.12616 -0.01282 0.00481 -3.14076 -3.13742 0.00019 -0.00707 3.13846 3.13861 0.00096 -0.00050 3.13850 -3.14055 -0.00154 -3.05797 0.09140 -0.94184 2.20752 1.11716 -2.01666 -0.00001 -0.00009 0.00014 0.00002 0.00021 0.00010 0.00006 -0.00007 -0.00005 -0.00007 0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00013 -0.00001 -0.00012 -0.00003 -0.00006 0.00008 0.00006 0.00003 0.00007 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00004 0.00000 -0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00021 -0.00003 -0.00011 0.00000 -0.00004 -0.00003 -0.00009 0.00022 -0.00013 0.00283 0.00269 0.00253 -0.00016 -0.00016 -0.00006 -0.00007 0.00001 0.00000 0.00067 0.00064 -0.00014 -0.00026 -0.00012 -0.00054 -0.00087 0.00027 0.00053 -0.00003 -0.00001 0.00028 0.00030 0.00012 0.00021 -0.00019 -0.00010 0.00017 0.00009 0.00007 0.00000 0.00002 0.00003 0.00012 0.00013 -0.00015 -0.00015 -0.00025 -0.00026 0.00002 0.00005 0.00009 0.00013 0.00002 -0.00002 -0.00006 -0.00010 0.00032 0.00029 0.00037 0.00036 0.00033 0.00040 0.00040 0.00038 0.00045 -0.00035 -0.00036 -0.00045 -0.00047 -0.00040 -0.00042 -0.00005 -0.00015 -0.00006 -0.00016 -0.00008 -0.00017 -0.00025 0.00020 -0.00026 0.00018 -0.00006 -0.00015 -0.00010 -0.00018 0.00010 0.00003 0.00011 0.00004 -0.00025 -0.00014 -0.00021 -0.00010 0.00036 0.00025 -0.00008 -0.00019 0.00003 0.00009 0.00011 0.00017 0.00118 0.00146 0.00127 0.00155 0.00121 0.00149 -0.00002 -0.00022 0.00021 0.00008 0.00060 0.00036 0.00016 -0.00034 -0.00008 -0.00010 -0.00002 0.00001 0.00013 0.00015 -0.00007 -0.00007 -0.00004 -0.00013 0.00002 -0.00024 -0.00007 0.00001 -0.00003 -0.00010 -0.00001 0.00000 -0.00012 -0.00005 -0.00006 -0.00005 -0.00005 -0.00002 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 -0.00005 -0.00009 0.00146 -0.00043 -0.00076 -0.00038 -0.00029 0.00042 -0.00006 0.00017 0.00069 -0.00004 0.00009 -0.00004 -0.00007 0.00001 0.00006 -0.00007 0.00006 0.00001 0.00006 -0.00019 0.00006 -0.00006 0.00011 0.00002 0.00011 -0.00005 -0.00007 -0.00004 0.00008 -0.00002 -0.00025 0.00017 0.00008 -0.00002 -0.00007 0.00009 -0.00004 0.00008 -0.00004 0.00000 0.00007 -0.00007 0.00006 -0.00005 -0.00001 -0.00004 -0.00013 0.00016 -0.00001 0.00007 -0.00005 -0.00002 -0.00007 0.00008 -0.00001 0.00007 -0.00006 -0.00008 0.00007 0.00000 0.00013 -0.00018 -0.00019 0.00005 0.00005 0.00016 0.00005 0.00024 -0.00029 0.00190 0.00167 0.00163 -0.00227 -0.00292 -0.00107 -0.00172 -0.00151 -0.00216 -0.00125 -0.00130 0.00145 0.00141 0.00148 -0.00012 -0.00071 0.00020 0.00049 0.00011 0.00005 0.00068 0.00061 0.00032 0.00027 -0.00025 -0.00029 0.00030 0.00024 0.00021 0.00015 -0.00063 0.00009 -0.00054 0.00019 -0.00023 -0.00054 -0.00033 -0.00063 -0.00008 -0.00002 -0.00002 0.00004 -0.00020 -0.00027 -0.00027 -0.00033 0.00050 0.00051 0.00062 0.00064 0.00065 0.00077 0.00071 0.00072 0.00084 -0.00072 -0.00065 -0.00094 -0.00087 -0.00089 -0.00082 -0.00020 -0.00016 -0.00022 -0.00017 -0.00023 -0.00018 0.00023 0.00055 -0.00045 -0.00013 -0.00008 -0.00062 -0.00014 -0.00068 0.00006 -0.00019 0.00037 0.00012 -0.00016 -0.00024 -0.00010 -0.00017 0.00048 0.00055 0.00015 0.00023 0.00013 0.00038 0.00065 0.00090 0.00088 0.00120 0.00077 0.00109 0.00101 0.00133 3.51781 3.05731 3.06140 3.56243 2.65761 2.74149 2.68674 2.75664 2.35325 2.35230 1.89299 2.31912 2.69039 2.69162 2.74514 2.70480 2.70985 2.72490 2.70344 2.93758 2.89432 2.08435 2.08478 2.89531 2.08484 2.08431 2.62716 2.64050 2.63384 2.06378 2.63942 2.06609 2.69468 2.06894 2.69861 2.06641 2.06705 2.06889 2.87053 2.09474 2.09650 1.90682 1.87484 1.67110 2.07695 1.90547 1.98326 2.04834 1.96303 1.87034 2.12093 2.12569 2.03642 2.00730 2.08981 2.18607 2.06256 2.10458 2.11603 1.85809 1.96955 1.97151 1.89281 1.89829 1.87151 1.85913 1.97136 1.96962 1.89785 1.89250 1.87128 2.11163 1.99015 2.18140 1.98936 2.17564 2.11819 2.18528 2.26207 1.83584 2.18773 2.26100 1.83446 2.08910 2.09393 2.10007 2.11150 2.06447 2.10721 2.06555 2.09723 2.12039 2.08123 2.12425 2.07770 2.09601 2.10321 2.08395 2.12547 2.08698 2.07073 1.86649 1.95333 1.95039 1.90451 1.89638 1.89158 2.16382 1.83738 2.28196 1.22413 -1.05137 -3.09323 1.25066 -1.89464 -3.06559 0.07230 -0.70181 2.43608 3.12871 -0.01290 -3.11432 1.08407 -1.04113 1.53323 -1.58954 0.03357 -3.10063 -0.02230 3.11988 3.10139 -0.03962 0.02080 -3.11908 -3.10283 0.04047 3.13639 -0.00023 -0.00354 -3.14016 3.13548 -0.00199 -0.00788 3.13783 0.00353 -3.12461 -3.13621 0.01883 -3.13998 0.00163 -0.00339 3.13822 -0.00119 3.14097 -3.13765 0.00450 0.00138 -2.08092 2.07611 -2.07302 2.12786 0.00171 2.08363 0.00133 -2.12482 -3.12016 0.02081 -0.99620 2.14477 1.03368 -2.10854 3.12038 -0.02302 -1.03328 2.10650 0.99592 -2.14748 -3.13232 0.00556 0.00540 -3.13990 -3.14126 -0.00179 0.00032 3.13978 -0.00157 -3.14080 3.12653 -0.01270 0.00465 -3.14100 -3.13752 0.00002 -0.00659 3.13901 3.13877 0.00118 -0.00038 3.13888 -3.13990 -0.00065 -3.05708 0.09260 -0.94108 2.20861 1.11817 -2.01533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000030 0.009679 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.691675e-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 1 1 2 2 3 3 4 5 6 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 16 19 19 20 20 21 21 22 22 23 24 25 25 25 6 7 8 15 16 25 10 26 17 18 39 26 17 18 12 15 19 16 20 14 17 27 28 18 29 30 21 22 24 31 23 32 23 33 24 34 35 36 26 37 38 1.8616 1.618 1.6199 1.8851 1.406 1.4505 1.4217 1.4589 1.2453 1.2448 1.0017 1.2272 1.4236 1.4243 1.4527 1.4314 1.434 1.442 1.4306 1.5546 1.5316 1.103 1.1032 1.5322 1.1033 1.103 1.3903 1.3973 1.3938 1.0921 1.3967 1.0933 1.426 1.0949 1.4281 1.0935 1.0938 1.0948 1.519 1.1085 1.1095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 8 16 10 1 3 3 17 12 12 15 11 11 16 14 14 14 17 17 27 13 13 13 18 18 29 1 1 11 2 2 12 4 4 10 5 5 10 11 11 24 12 12 23 15 15 23 16 16 24 20 20 21 19 19 22 2 2 2 26 26 37 3 3 9 1 1 1 1 1 1 2 3 6 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 7 8 15 8 15 15 25 26 39 17 18 18 15 19 19 16 20 20 17 27 28 27 28 28 18 29 30 29 30 30 11 21 21 12 22 22 10 13 13 10 14 14 24 31 31 23 32 32 23 33 33 24 34 34 21 35 35 22 36 36 26 37 38 37 38 38 9 25 25 109.1689 107.4451 95.7903 119.0224 109.1925 113.608 117.3646 112.4637 107.1232 121.5227 121.7879 116.6806 115.0139 119.7371 125.249 118.1798 120.5804 121.2391 106.4572 112.8579 112.9561 108.4536 108.7575 107.2285 106.5141 112.9531 112.8546 108.7413 108.4279 107.2179 121.002 114.0175 124.9803 113.9832 124.6588 121.3579 125.2093 129.6028 105.1878 125.3476 129.5416 105.1106 119.6933 119.9764 120.3256 120.9824 118.2929 120.7247 118.3484 120.1586 121.4926 119.2468 121.7146 119.0385 120.0935 120.5012 119.4049 121.7847 119.5712 118.644 106.9347 111.928 111.7602 109.1176 108.6516 108.3704 123.9748 105.2602 130.7636 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 8 15 6 6 7 7 8 8 25 25 16 16 16 26 26 10 10 3 3 18 18 3 3 17 17 15 15 19 19 12 12 19 19 12 12 15 15 11 11 20 20 11 11 16 16 17 17 17 27 27 27 28 28 28 14 14 27 27 28 28 13 13 29 29 30 30 1 1 11 11 2 2 12 12 11 11 31 31 12 12 32 32 15 15 33 33 16 16 34 34 2 2 37 37 38 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 6 6 6 15 15 15 15 15 15 16 16 25 25 25 10 10 26 26 17 17 17 17 18 18 18 18 12 12 12 12 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 39 39 39 11 21 11 21 11 21 12 22 26 37 38 17 18 9 25 4 13 4 13 5 14 5 14 16 20 16 20 1 21 1 21 24 31 24 31 2 22 2 22 23 32 23 32 18 29 30 18 29 30 18 29 30 4 10 4 10 4 10 5 10 5 10 5 10 23 33 23 33 24 34 24 34 22 36 22 36 21 35 21 35 20 35 20 35 19 36 19 36 3 9 3 9 3 70.0289 -60.3346 -177.3227 71.7872 -108.3874 -175.5839 4.2414 -40.1242 139.7012 179.3334 -0.6643 -178.5203 62.032 -59.7369 87.8541 -91.0333 1.9119 -177.6814 -1.2841 178.7536 177.6575 -2.3049 1.1734 -178.7259 -177.7651 2.3356 179.685 -0.0266 -0.2147 -179.9262 179.686 -0.1193 -0.4208 179.7739 0.2157 -178.9963 -179.6729 1.1151 -179.9031 0.0947 -0.1935 179.8042 -0.0564 179.9795 -179.759 0.2769 0.0507 -119.2568 118.9167 -118.8121 121.8804 0.054 119.3427 0.0352 -121.7913 -178.7306 1.2295 -57.024 122.9361 59.2763 -120.7636 178.7963 -1.3101 -59.1899 120.7036 57.0751 -123.0314 -179.482 0.287 0.3353 -179.8957 -179.9761 -0.0673 0.0264 179.9352 -0.0935 -179.9438 179.1157 -0.7345 0.2757 -179.9523 -179.761 0.011 -0.4049 179.8206 179.8294 0.0549 -0.0288 179.8228 -179.94 -0.0884 -175.2087 5.2366 -53.9637 126.4816 64.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.2380999999998 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457934 0.000000 9.402439 3.586305 0.000000 11.826304 5.476218 2.871773 0.000000 10.143434 5.541135 2.871779 4.609382 0.000000 1.631994 6.856537 10.122376 12.331219 11.193723 0.000000 1.452124 7.436935 10.262358 12.700284 10.683159 2.485933 0.000000 1.451353 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22755 0.97506 1.00615 1.16271 0.36633 1.80010 1.79918 1.79950 0.20801 0.20756 0.20798 0.75622 0.74312 0.74235 0.43687 0.30624 0.34206 1.13215 0.85956 0.93107 0.89405 0.97164 1.36773 1.14903 0.13606 0.47227 0.34811 1.13250 0.85903 0.96505 0.92475 0.94687 1.22327 1.22434 0.14845 0.38435 0.35029 1.13249 0.85917 0.97834 0.83743 1.26265 1.07471 1.05514 0.41049 0.22385 0.32912 1.13249 0.85917 0.97836 0.83691 1.18054 1.18801 1.02403 0.32944 0.34664 0.28748 1.13233 0.85944 0.93826 0.94382 1.26939 1.18829 1.01146 0.51855 0.46576 0.25548 1.13254 0.85902 0.96034 1.00860 1.19100 0.99363 1.22322 0.43283 0.28727 0.45552 1.13258 0.85900 0.96271 1.02271 1.25100 1.17415 0.97328 0.46532 0.40503 0.27280 1.13254 0.85910 0.98276 0.84614 1.27460 1.04431 1.05929 0.41743 0.30000 0.25379 1.15927 0.83079 0.85538 0.61637 0.91269 1.01448 1.14650 0.14739 0.09490 0.28102 1.17425 0.81368 0.75592 0.40698 0.91056 0.92508 0.81815 -0.29254 -0.08580 0.11972 1.17423 0.81371 0.75704 0.39614 0.91750 0.92022 0.83043 -0.16153 -0.01882 0.14455 1.17416 0.81423 0.72767 0.62791 0.91824 0.86505 0.94029 0.16823 0.06781 0.21260 1.17416 0.81423 0.72772 0.62724 0.88148 0.91921 0.92278 0.12401 0.14027 0.18444 1.17419 0.81371 0.73695 0.61162 0.85025 0.95052 0.87505 0.00731 0.14326 0.24641 1.17432 0.81383 0.76929 0.29220 0.79127 0.95602 0.83151 -0.03984 -0.02802 0.19283 1.17444 0.81411 0.79955 0.17951 0.85985 0.89902 0.77528 0.12003 0.07262 0.12196 1.17444 0.81411 0.79948 0.18104 0.90049 0.83090 0.80280 0.10571 0.10154 0.11089 1.17430 0.81396 0.75110 0.57077 0.95852 0.89781 0.78929 0.19141 0.03703 0.19242 1.17437 0.81394 0.75729 0.56441 0.95414 0.90198 0.76482 0.19717 0.06841 0.19690 1.17436 0.81398 0.75575 0.54493 0.93800 0.92518 0.76647 0.03911 0.13417 0.17331 1.17430 0.81403 0.75126 0.53222 0.93117 0.91174 0.80945 0.11642 0.11105 0.22994 1.17435 0.81410 0.75372 0.52300 0.90701 0.93200 0.79509 -0.03479 0.13828 0.21880 1.17437 0.81404 0.75504 0.53517 0.91236 0.93278 0.78041 -0.00262 0.14667 0.22132 1.17426 0.81410 0.74476 0.64805 0.81181 0.96946 0.86851 0.06934 0.17050 0.12182 1.17455 0.81389 0.81520 0.18784 0.85688 0.81124 0.81041 0.06496 0.11961 0.08960 0.50965 0.20933 0.51041 0.21522 0.51037 0.21495 0.50971 0.20988 0.51424 0.19463 0.51322 0.19554 0.51182 0.18921 0.51752 0.23930 0.51781 0.23125 0.51881 0.23780 0.50846 0.23652 0.51245 0.22926 0.46894 0.12826 -6.3682 0.2291 2.6455 6.8996 -159.8775 -153.0010 -164.3557 20.0350 25.4726 -13.9250 -0.7994 6.0771 -5.2777 20.0350 25.4726 -13.9250 -670.3878 39.0061 29.4725 -34.1779 -66.7203 124.4407 -28.1086 5.1397 10.6810 12.9684 -17584.2872 -1765.5465 -751.2155 1249.1402 1114.5624 159.0019 -90.3975 138.5523 2.2824 -3576.1783 -3126.4584 -448.3975 -228.2091 -4.1309 -6.7331 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 0 366.2380999999998 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.578625 0.000000 10.164079 3.634171 0.000000 11.772390 5.494045 2.891590 0.000000 11.809352 5.518072 2.899871 4.714370 0.000000 1.861556 6.839522 10.300281 11.563379 12.311393 0.000000 1.617972 7.662202 11.293886 12.816456 12.773192 2.839225 0.000000 1.619914 7.030565 10.459310 12.325593 12.032119 2.810267 2.790178 0.000000 9.111315 2.782761 2.373946 3.636876 3.685238 9.363592 9.987651 9.704679 0.000000 11.352737 4.774135 1.421675 2.371057 2.372676 11.503990 12.394365 11.731587 2.704487 0.000000 2.895171 3.723925 7.274681 8.984421 9.034427 3.378170 4.186625 3.409334 6.372674 8.488070 0.000000 4.206885 2.388431 6.013860 7.710376 7.728944 4.633724 5.283672 4.810838 4.940316 7.155476 1.452704 0.000000 13.325531 6.817679 3.719012 2.515665 3.695704 13.387633 14.264674 13.846983 4.319410 2.348437 10.515879 9.135151 0.000000 13.335649 6.823367 3.720304 3.695168 2.515102 13.605133 14.251263 13.760889 4.332317 2.348157 10.529304 9.139652 1.554628 0.000000 1.885115 4.819441 8.446259 10.039166 10.053746 2.779772 2.859521 2.936609 7.258186 9.576214 1.431355 2.432605 11.503881 11.507436 0.000000 5.378762 1.406030 4.800251 6.663696 6.731710 5.621789 6.606727 5.721226 4.187349 6.051013 2.483607 1.442022 8.149552 8.167232 3.754632 0.000000 12.044739 5.550087 2.482789 1.245327 3.602650 12.021729 13.059241 12.542176 3.338397 1.423625 9.212928 7.876613 1.531646 2.472237 10.262157 6.823151 0.000000 12.061672 5.560707 2.486553 3.602394 1.244836 12.396164 13.035753 12.393148 3.364013 1.424261 9.236398 7.884313 2.473581 1.532182 10.267829 6.855791 2.424065 0.000000 3.260417 4.247946 7.486333 9.288136 9.397940 3.448710 4.812818 3.187402 7.024153 8.810378 1.434011 2.496668 10.942228 10.972352 2.544479 2.845106 9.564129 9.617550 0.000000 4.667924 2.756138 6.241530 7.730325 7.675351 5.226603 5.355080 5.563056 4.654343 7.176206 2.504298 1.430588 8.950195 8.933996 2.786512 2.503146 7.828980 7.799455 3.807496 0.000000 2.760442 5.033649 8.626948 10.073700 10.034871 3.672857 2.995804 4.037273 7.095720 9.612331 2.502681 2.848187 11.381427 11.369538 1.390294 4.290170 10.246856 10.225578 3.830971 2.445727 0.000000 5.568407 2.482737 5.131409 7.077487 7.221322 5.652636 6.999051 5.584943 5.121950 6.506286 2.856522 2.475686 8.698973 8.737079 4.284358 1.397316 7.299295 7.369882 2.465530 3.783289 5.152592 0.000000 4.110564 4.152738 7.597870 8.965640 8.887210 4.844210 4.408317 5.257674 5.864193 8.467634 2.889148 2.460632 10.133993 10.110654 2.418464 3.781809 9.075368 9.033959 4.322633 1.396749 1.425954 4.936181 0.000000 4.653440 3.761785 6.549034 8.431803 8.585413 4.681098 6.203487 4.441943 6.489249 7.931042 2.445246 2.845465 10.119922 10.161633 3.790577 2.437553 8.706976 8.782327 1.393800 4.276045 4.947157 1.428054 5.134545 0.000000 7.816464 1.450545 2.366952 4.509606 4.616200 7.970248 8.998724 8.113254 2.499563 3.672941 4.922228 3.722840 5.860883 5.887406 6.141061 2.440477 4.522848 4.576301 5.138884 4.205976 6.460896 2.870807 5.602217 4.297837 0.000000 8.962360 2.386440 1.458932 3.472315 3.532529 9.154876 10.004569 9.389433 1.227216 2.394719 6.108490 4.761929 4.474415 4.489195 7.181959 3.707656 3.253472 3.285090 6.522235 4.839663 7.255577 4.363307 6.174832 5.782798 1.519012 0.000000 13.461502 7.099622 4.403912 2.841858 4.409307 13.501149 14.306674 14.101257 4.461744 3.102385 10.726432 9.318526 1.102987 2.228366 11.615622 8.460347 2.152214 3.237228 11.268756 8.984460 11.376388 9.139802 10.079395 10.549636 6.317799 4.873916 0.000000 14.189041 7.669455 4.383563 2.858584 4.422319 14.174761 15.180571 14.673258 5.306259 3.090611 11.355754 10.008512 1.103235 2.229771 12.394515 8.953901 2.156340 3.242059 11.694845 9.905271 12.332794 9.389441 11.116322 10.797140 6.609648 5.321728 1.776101 0.000000 14.203486 7.676975 4.384821 4.421550 2.857198 14.492587 15.160723 14.546524 5.322372 3.089895 11.374726 10.014580 2.229747 1.103252 12.399348 8.978526 3.240192 2.156611 11.738213 9.882295 12.315518 9.443813 11.083064 10.857390 6.645764 5.340691 2.996641 2.415162 0.000000 13.477972 7.108985 4.406274 4.409374 2.841009 13.835208 14.286874 13.970841 4.482003 3.102628 10.747762 9.326292 2.228309 1.102965 11.622021 8.487640 3.236666 2.152332 11.314989 8.960358 11.358879 9.196850 10.043915 10.612494 6.356757 4.895781 2.411465 2.996152 1.775976 0.000000 2.825832 5.339917 8.541197 10.327254 10.440943 2.956804 4.440956 2.411528 8.115437 9.879761 2.194120 3.487668 12.019818 12.051408 2.814679 3.937100 10.630017 10.685403 1.092136 4.693453 4.201685 3.453513 4.977489 2.161623 6.206859 7.607245 12.352013 12.757687 12.803495 12.400555 0.000000 5.761143 2.370802 5.507796 6.909952 6.816964 6.263194 6.404889 6.626850 3.696149 6.309945 3.481907 2.173635 7.982037 7.955079 3.879743 2.710167 6.936449 6.887329 4.668474 1.093337 3.443153 4.103074 2.169503 4.891691 3.734697 4.062420 7.974157 8.966892 8.929399 7.933199 5.631312 0.000000 2.816423 6.104094 9.673688 11.052121 10.999122 3.818632 2.429174 4.218932 8.050974 10.618164 3.480624 3.942853 12.323108 12.306921 2.158956 5.384767 11.227244 11.198785 4.702970 3.445136 1.094856 6.217346 2.205260 5.913346 7.539224 8.283204 12.265218 13.291676 13.268151 12.240926 4.890297 4.360702 0.000000 6.623207 2.780982 4.560446 6.566947 6.756463 6.631351 8.078557 6.541102 5.045233 5.975588 3.949503 3.476345 8.198750 8.248553 5.377844 2.180541 6.781180 6.874864 3.440260 4.680647 6.223633 1.093515 5.917399 2.179703 2.577980 4.084765 8.743184 8.801412 8.872931 8.816329 4.334642 4.819836 7.296079 0.000000 4.941004 4.791655 8.003921 9.208694 9.084360 5.685599 4.941946 6.164295 6.043012 8.724064 3.982957 3.454232 10.212277 10.175031 3.408536 4.668240 9.271618 9.206714 5.416481 2.167565 2.182082 5.908722 1.093849 6.202054 6.209555 6.551675 10.053499 11.230967 11.178192 9.995681 6.055560 2.510541 2.535023 6.840976 0.000000 5.256647 4.651044 7.041568 8.924773 9.117861 5.152206 6.858694 4.782464 7.285361 8.454119 3.438609 3.940197 10.664031 10.716946 4.692191 3.420343 9.228504 9.323643 2.155803 5.370783 5.930161 2.176453 6.207381 1.094832 4.943017 6.460148 11.168093 11.263870 11.341144 11.247198 2.485586 5.966362 6.846155 2.483673 7.282042 0.000000 8.030188 2.129283 2.545296 5.128514 4.396001 8.323241 9.271528 8.116450 3.212331 3.906397 5.170313 4.113585 6.229010 6.040688 6.449184 2.777838 4.975583 4.599530 5.205653 4.749509 6.883790 2.871398 6.125064 4.237767 1.108517 2.153871 6.822487 6.928493 6.663949 6.555340 6.225802 4.379718 7.965814 2.377855 6.787231 4.747143 0.000000 8.001809 2.127962 2.624318 4.249724 5.290167 7.905582 9.265911 8.297820 3.157220 3.938313 5.144522 4.094328 6.000244 6.266281 6.422562 2.759496 4.535398 5.065574 5.177108 4.735597 6.859859 2.846642 6.108300 4.209550 1.109465 2.148549 6.474464 6.621494 6.993419 6.854997 6.200222 4.373892 7.940788 2.357726 6.773837 4.719859 1.798590 0.000000 2.359440 7.794129 11.221071 12.481122 13.252778 1.001737 3.078432 2.970043 10.347088 12.446544 4.290018 5.597567 14.344947 14.570727 3.678032 6.542525 12.962640 13.349081 4.180491 6.214505 4.546061 6.461279 5.784437 5.374918 8.887214 10.107465 14.470690 15.114841 15.446372 14.817379 3.489187 7.258628 4.548108 7.400968 6.590697 5.695844 9.200818 8.786276 0.000000 0.6093900 0.0577165 0.0562484 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= 274 274 274 274 274 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 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 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= 17391 NPrTT= 89837 LenC2= 12773 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.26D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 267 268 268 268 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1669.29825941792 -1669.36180295899 -0.063543541070 -1669.55278165218 -0.190978693183 -1666.26245216679 3.290329485390 -1669.95645149107 -3.693999324285 -1669.90589473252 0.050556758551 -1670.09047683394 -0.184582101416 -1670.17256071114 -0.082083877204 -1670.17780867335 -0.005247962209 -1670.17846839019 -0.000659716841 -1670.17850214402 -0.000033753824 -1670.17851579251 -0.000013648496 -1670.17868134039 -0.000165547883 -1670.17867818720 0.000003153196 -1670.17868217378 -0.000003986578 -1670.17868212695 0.000000046822 -1670.17868220260 -0.000000075647 -1670.17868220803 -0.000000005426 -1670.17868220808 -0.000000000053 -1670.17868220816 -0.000000000084 -1670.17868220813 0.000000000036 -1670.17868221 21 1.666630069414e+03 -8.749330383856e+03 2.998906989357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401387. IVT= 282052 IEndB= 282052 NGot= 2818572288 MDV= 1878006942 LenX= 1878006942 LenY= 1877920065 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50543829e+00 9.01329544e-02 1.04082331e+00 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 8 8 8 8 8 8 8 8 7 6 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 -0.074000588 0.013190340 0.050113431 -0.018246938 -0.022673158 0.028835933 -0.021291018 0.011912707 -0.031846614 0.007951648 0.041961069 0.013838514 0.033164266 -0.014934339 -0.026497961 0.036807755 0.065347193 0.048690103 0.075489458 -0.155021689 0.020199548 0.011470219 0.077876501 -0.149294375 -0.009245733 -0.015364535 0.014809899 0.029978734 0.020730397 -0.009973775 0.014572455 0.012648316 -0.010011670 -0.010589169 -0.010946913 0.007748130 -0.008403516 -0.010370316 -0.002182071 -0.012771869 -0.000686464 0.004638875 -0.034181780 -0.026406820 0.030238428 0.009347586 0.032515532 -0.017473690 -0.036777442 -0.003144352 0.022042297 -0.021443706 -0.036618282 -0.002162908 0.003134889 0.031952864 -0.006230891 -0.005488345 -0.022509030 0.009485371 0.018425016 -0.002069636 -0.003794569 -0.013117366 0.001265110 0.002303164 -0.022912027 0.002959851 0.005314012 0.017069022 -0.002540547 -0.003257012 -0.004530222 0.007750267 -0.009978137 0.038201283 0.000306230 0.027246086 -0.002449947 0.003512102 0.005698043 -0.005013729 0.004629901 0.002642841 -0.000457066 -0.005598329 -0.004638794 0.002025009 -0.006675389 -0.001584361 0.006498865 -0.006478754 -0.002838235 -0.005525858 0.004365684 0.000631606 0.008517906 -0.001515350 -0.002744929 -0.006053112 0.002837325 0.000967697 -0.001423908 -0.004655324 0.001843791 0.002187702 0.004572647 -0.002259281 0.001356700 0.002317439 -0.008748717 -0.004652845 0.007688467 -0.006656176 0.002377672 -0.002130717 0.004886398 0.155021689 0.029141554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1670.28944823059 -1670.28951883106 -0.000070600474 -1670.28947684739 0.000041983669 -1670.28951953806 -0.000042690665 -1670.28950414776 0.000015390302 -1670.28950292330 0.000001224455 -1670.28950466210 -0.000001738793 -1670.28950453952 0.000000122578 -1670.28950475001 -0.000000210491 -1670.28950476908 -0.000000019076 -1670.28950476912 -0.000000000032 -1670.28950476946 -0.000000000345 -1670.28950476943 0.000000000030 -1670.28950476949 -0.000000000058 -1670.28950477 14 1.663606219542e+03 -8.561808589549e+03 2.907707101955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401387. IVT= 282052 IEndB= 282052 NGot= 2818572288 MDV= 1878006942 LenX= 1878006942 LenY= 1877920065 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322776 -18.882682 -18.831781 -18.818998 -18.804676 -18.788789 -18.788382 -18.786474 -18.786093 -14.128043 -10.078904 -10.051972 -10.051790 -10.011517 -9.997515 -9.976072 -9.959076 -9.953408 -9.953274 -9.950003 -9.945765 -9.935858 -9.935119 -9.933902 -9.932880 -9.922827 -7.913146 -5.932726 -5.931872 -5.930259 -1.086833 -1.023684 -1.009093 -1.005558 -0.994100 -0.988474 -0.920379 -0.901610 -0.879747 -0.830713 -0.783283 -0.763527 -0.744840 -0.721446 -0.708247 -0.682510 -0.671393 -0.648013 -0.623544 -0.603145 -0.592384 -0.587494 -0.553001 -0.519070 -0.510015 -0.499723 -0.490962 -0.482582 -0.481632 -0.477489 -0.470524 -0.459057 -0.452994 -0.440197 -0.435392 -0.429687 -0.425576 -0.419954 -0.409131 -0.406979 -0.405355 -0.400631 -0.387590 -0.385924 -0.385372 -0.381919 -0.375016 -0.373726 -0.362998 -0.351618 -0.340674 -0.338487 -0.332399 -0.320706 -0.316251 -0.306910 -0.290804 -0.287543 -0.279111 -0.269803 -0.269173 -0.264869 -0.264750 -0.257329 -0.253272 -0.248011 -0.240362 -0.213322 -0.123698 -0.102640 -0.094402 -0.093243 -0.071781 -0.062971 -0.048986 -0.042446 -0.025209 -0.004508 0.008374 0.024368 0.029905 0.047499 0.053604 0.061803 0.071021 0.077700 0.081220 0.096133 0.101685 0.111650 0.114565 0.115551 0.122045 0.129260 0.132042 0.137965 0.145402 0.149292 0.155432 0.180406 0.184313 0.189522 0.193403 0.200995 0.202287 0.211341 0.219389 0.222054 0.227593 0.230398 0.232225 0.233140 0.240613 0.249089 0.257015 0.269167 0.273008 0.279217 0.287812 0.294263 0.301721 0.307701 0.311619 0.316148 0.321779 0.329045 0.330132 0.331183 0.335761 0.344350 0.345258 0.354676 0.356943 0.360250 0.361117 0.366717 0.367528 0.382027 0.387200 0.390256 0.403482 0.406346 0.408607 0.417006 0.440939 0.443258 0.444388 0.450916 0.465635 0.472026 0.472832 0.486547 0.487661 0.496142 0.510729 0.526178 0.538184 0.544839 0.548280 0.557865 0.560655 0.572936 0.579799 0.589841 0.590129 0.602204 0.610290 0.614009 0.629131 0.637731 0.644643 0.656309 0.665434 0.684887 0.700365 0.709130 0.729322 0.732290 0.743902 0.748624 0.754558 0.767443 0.770595 0.779110 0.787390 0.794913 0.808689 0.823683 0.830443 0.836641 0.844212 0.848994 0.862785 0.877788 0.885220 0.894940 0.901882 0.908023 0.920449 0.935867 0.942074 0.966296 0.971218 0.980831 0.987274 1.000084 1.005578 1.016559 1.034281 1.042368 1.062464 1.088536 1.106104 1.127666 1.146456 1.158442 1.176583 1.216234 1.235773 1.267720 1.273844 1.292441 1.335536 1.367424 1.374931 1.410795 1.438107 1.452550 1.588533 1.603616 1.647927 1.659643 1.683960 1.782481 5.013828 5.055350 5.102640 7.338891 22.233579 22.309338 22.360784 22.410678 22.460286 22.530673 22.539860 22.550797 22.570244 22.591254 22.613936 22.628922 22.680887 22.694736 22.744611 22.768397 31.388597 41.351719 41.405644 41.452493 41.465262 41.466323 41.508350 41.509463 41.529694 191.575300 121.098337 29.115727 29.115654 29.116384 29.119299 29.116962 29.116942 29.118170 29.118509 22.044786 15.955647 15.957232 15.957468 15.956608 15.955228 15.952103 15.953605 15.956527 15.955519 15.952632 15.954068 15.954987 15.954315 15.954242 15.955159 15.953786 18.408209 17.470815 17.476585 17.477429 2.411217 2.569405 2.613783 2.580391 2.668088 2.786695 2.775213 2.868683 2.171455 1.539502 1.599268 1.618299 1.717039 1.842034 1.659586 1.905419 1.852450 2.345620 1.845104 1.590335 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97847 1.00442 1.15780 0.57370 1.79822 1.79584 1.79555 0.20889 0.20917 0.20912 0.71571 0.68297 0.68043 0.49126 0.38906 0.37897 1.13231 0.85936 0.94354 0.90666 0.95484 1.18842 1.29430 0.16293 0.37606 0.44539 1.13262 0.85895 0.96986 0.94416 0.87871 1.18816 1.27794 0.13719 0.38184 0.43419 1.13255 0.85912 0.98169 0.84850 1.22616 1.03194 1.11154 0.38762 0.30253 0.29778 1.13255 0.85912 0.98197 0.84813 1.22057 1.10687 1.04194 0.38131 0.36288 0.24130 1.13266 0.85920 0.96492 0.96041 1.09125 1.11756 1.12809 0.39508 0.43740 0.47562 1.13288 0.85885 0.98439 1.01164 1.12076 0.95524 1.18199 0.43795 0.34969 0.47049 1.13288 0.85887 0.98270 1.01629 1.23363 1.12406 0.89829 0.49294 0.44430 0.31866 1.13258 0.85906 0.98734 0.84737 1.29648 1.05081 1.01792 0.41449 0.22324 0.31439 1.15942 0.83077 0.85171 0.67910 0.87745 1.08366 1.04161 0.17300 0.27988 0.14599 1.17435 0.81377 0.75507 0.46086 0.89307 0.90574 0.80828 -0.40147 -0.05490 0.14289 1.17430 0.81377 0.75010 0.49320 0.89760 0.90078 0.82279 -0.18376 -0.00862 0.17966 1.17422 0.81425 0.72594 0.65414 0.88902 0.90562 0.89928 0.14854 0.16996 0.11818 1.17422 0.81425 0.72601 0.65383 0.88647 0.93572 0.87150 0.14616 0.20380 0.08730 1.17442 0.81372 0.74254 0.66299 0.76342 0.92855 0.88137 -0.07070 0.13548 0.21292 1.17442 0.81383 0.77310 0.32509 0.77505 0.92026 0.84210 -0.08795 0.04455 0.16703 1.17460 0.81412 0.80092 0.22277 0.86625 0.79505 0.80561 0.10814 0.11983 0.07352 1.17460 0.81412 0.80093 0.22324 0.86894 0.76331 0.83452 0.10747 0.12768 0.06765 1.17433 0.81402 0.75072 0.56394 0.96356 0.87359 0.79123 0.19006 0.07908 0.19766 1.17439 0.81397 0.75745 0.56454 0.97035 0.87926 0.75687 0.17041 0.09934 0.18672 1.17439 0.81402 0.75695 0.56239 0.95256 0.89183 0.76801 0.08771 0.08952 0.18065 1.17429 0.81414 0.74525 0.54350 0.93420 0.89063 0.82106 0.09479 0.10693 0.24768 1.17439 0.81413 0.75394 0.53811 0.90063 0.91825 0.79290 -0.05749 0.16519 0.22447 1.17441 0.81407 0.75447 0.54905 0.90818 0.91583 0.77974 -0.02445 0.15456 0.22010 1.17429 0.81413 0.74222 0.66502 0.75810 0.89535 0.97471 0.04832 0.12866 0.17339 1.17470 0.81380 0.81268 0.25652 0.84633 0.82708 0.74387 0.06894 0.08108 0.12856 0.50548 0.22048 0.50589 0.22143 0.50589 0.22135 0.50549 0.22044 0.50892 0.20938 0.50974 0.19749 0.50476 0.19772 0.51588 0.23226 0.51332 0.23760 0.51454 0.25041 0.50364 0.23410 0.50310 0.23379 0.47429 0.14474 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 S O O O O O O O O N C 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 0.962050 -0.263795 -0.203609 -0.179433 -0.176633 -0.562182 -0.503885 -0.502630 -0.143672 -0.122578 0.502342 0.160171 -0.499140 -0.499260 -0.244701 0.252519 0.219203 0.217539 -0.398187 -0.373285 -0.278031 -0.372463 -0.224517 -0.245948 -0.374189 0.246457 0.274036 0.272685 0.272755 0.274067 0.281699 0.292765 0.297522 0.251852 0.249078 0.235058 0.262261 0.263111 0.380966 0.00000 -2.88792955e+00 5.15231190e-01 2.49121074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3404 1.3096 0.6332 7.4831 -148.5634 -148.0058 -171.5473 15.7921 6.0281 -10.8804 7.4754 8.0330 -15.5084 15.7921 6.0281 -10.8804 -815.6682 22.7518 -11.5706 -23.4018 44.9415 83.3222 -20.9298 8.0163 -4.6578 41.3750 -18832.5470 -1323.6197 -1056.2429 1335.1632 80.4594 44.8965 42.6475 -432.6431 82.8387 -3645.8398 -3997.1498 -394.9974 -4.1630 -100.8053 -6.7869 0 -1670.2895048 3.757E-9 4.813E-5 5.557777,5.9723471,-11.530124,11.741006,4.4817553,-8.0893461 C01 [X(C16H13N1O8S1)] -2.8879295 0.5152312 0.2491211 @ 0.000066710 -0.000103783 0.000172043 -0.000088398 -0.000076227 0.000019045 0.000090694 -0.000038768 0.000022015 -0.000021180 -0.000009745 -0.000053065 -0.000014493 0.000008078 0.000069165 -0.000045624 0.000005366 -0.000068620 -0.000078841 0.000028786 -0.000081100 0.000065063 0.000059042 -0.000108398 0.000023395 0.000018277 0.000004299 -0.000003974 -0.000019141 0.000016826 0.000010210 0.000017613 0.000008964 0.000015002 0.000023363 -0.000003276 0.000004764 0.000013671 -0.000059349 0.000035369 0.000028936 0.000052336 -0.000049629 -0.000076436 0.000096676 0.000230696 0.000042978 -0.000025628 -0.000014072 -0.000007429 0.000091658 -0.000047267 -0.000003804 -0.000108340 -0.000030571 0.000007496 -0.000018739 0.000009670 -0.000026064 0.000007003 0.000022258 0.000028490 -0.000034566 0.000006971 0.000012044 0.000029645 -0.000017145 0.000003126 -0.000020666 0.000025449 -0.000006839 -0.000016079 -0.000093603 0.000031210 0.000039105 -0.000098826 0.000077442 -0.000073436 0.000009733 -0.000009218 -0.000013253 -0.000000595 -0.000010875 -0.000001789 0.000009105 0.000005471 0.000003554 -0.000011269 -0.000000082 0.000010655 -0.000020186 -0.000004251 0.000011499 -0.000000439 0.000018502 -0.000003255 -0.000015750 0.000001586 -0.000002525 0.000002488 -0.000024361 -0.000018379 0.000009080 0.000011365 0.000008900 -0.000006892 -0.000005168 0.000018718 0.000008480 -0.000011633 0.000006646 0.000011295 -0.000032008 -0.000006464 0.000002322 0.000022990 0.000028175 366.2380999999998 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000145951 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H13NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2380999999998 0 1 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17596.inp" -scrdir="/scratch/" chk=000145951-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 000145951 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 32 16 16 16 16 16 16 16 16 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 0 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 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 0.000057 0.116904 0.027340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.486334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2320.2058024589 294 688 294 98 98 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 0 366.2380999999998 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4.653440 3.761785 6.549034 8.431802 8.585413 4.681099 6.203488 4.441943 6.489249 7.931042 2.445247 2.845465 10.119921 10.161632 3.790577 2.437553 8.706976 8.782327 1.393799 4.276045 4.947158 1.428053 5.134545 0.000000 7.816464 1.450545 2.366952 4.509606 4.616200 7.970248 8.998724 8.113254 2.499564 3.672941 4.922228 3.722840 5.860883 5.887406 6.141062 2.440478 4.522847 4.576301 5.138884 4.205976 6.460896 2.870808 5.602218 4.297836 0.000000 8.962360 2.386441 1.458932 3.472314 3.532529 9.154877 10.004569 9.389434 1.227216 2.394719 6.108490 4.761929 4.474415 4.489195 7.181960 3.707657 3.253472 3.285089 6.522235 4.839663 7.255578 4.363307 6.174832 5.782798 1.519013 0.000000 13.461501 7.099621 4.403911 2.841857 4.409306 13.501148 14.306674 14.101257 4.461743 3.102384 10.726432 9.318526 1.102986 2.228366 11.615622 8.460347 2.152214 3.237227 11.268755 8.984460 11.376388 9.139802 10.079395 10.549635 6.317798 4.873914 0.000000 14.189040 7.669454 4.383562 2.858583 4.422319 14.174761 15.180571 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12.757688 12.803496 12.400556 0.000000 5.761142 2.370803 5.507797 6.909952 6.816963 6.263193 6.404889 6.626850 3.696150 6.309946 3.481906 2.173634 7.982037 7.955079 3.879743 2.710167 6.936449 6.887329 4.668474 1.093337 3.443152 4.103074 2.169502 4.891691 3.734698 4.062420 7.974157 8.966892 8.929399 7.933200 5.631312 0.000000 2.816423 6.104094 9.673688 11.052121 10.999122 3.818632 2.429174 4.218932 8.050974 10.618164 3.480624 3.942853 12.323109 12.306921 2.158956 5.384767 11.227244 11.198785 4.702970 3.445136 1.094856 6.217346 2.205261 5.913346 7.539225 8.283204 12.265218 13.291676 13.268152 12.240927 4.890297 4.360702 0.000000 6.623207 2.780981 4.560446 6.566947 6.756463 6.631351 8.078556 6.541101 5.045234 5.975588 3.949502 3.476345 8.198750 8.248552 5.377844 2.180541 6.781180 6.874864 3.440259 4.680647 6.223633 1.093515 5.917399 2.179703 2.577980 4.084766 8.743183 8.801412 8.872931 8.816329 4.334642 4.819836 7.296079 0.000000 4.941004 4.791656 8.003921 9.208694 9.084360 5.685599 4.941946 6.164295 6.043013 8.724065 3.982956 3.454232 10.212277 10.175031 3.408536 4.668239 9.271618 9.206714 5.416481 2.167564 2.182081 5.908722 1.093848 6.202054 6.209556 6.551675 10.053499 11.230967 11.178192 9.995681 6.055560 2.510541 2.535023 6.840975 0.000000 5.256646 4.651043 7.041568 8.924774 9.117861 5.152206 6.858694 4.782464 7.285362 8.454119 3.438609 3.940197 10.664031 10.716945 4.692191 3.420343 9.228504 9.323643 2.155802 5.370783 5.930162 2.176453 6.207381 1.094832 4.943017 6.460148 11.168092 11.263870 11.341144 11.247199 2.485586 5.966362 6.846154 2.483673 7.282042 0.000000 8.030187 2.129282 2.545296 5.128515 4.396001 8.323240 9.271528 8.116450 3.212332 3.906397 5.170313 4.113585 6.229010 6.040688 6.449184 2.777838 4.975583 4.599530 5.205652 4.749510 6.883790 2.871398 6.125064 4.237766 1.108518 2.153872 6.822487 6.928493 6.663950 6.555341 6.225802 4.379718 7.965813 2.377854 6.787231 4.747142 0.000000 8.001808 2.127961 2.624318 4.249725 5.290167 7.905581 9.265911 8.297820 3.157221 3.938314 5.144521 4.094328 6.000245 6.266281 6.422562 2.759497 4.535398 5.065574 5.177107 4.735597 6.859859 2.846642 6.108300 4.209549 1.109464 2.148550 6.474464 6.621494 6.993420 6.854998 6.200222 4.373892 7.940788 2.357726 6.773837 4.719858 1.798590 0.000000 2.359440 7.794129 11.221070 12.481122 13.252777 1.001737 3.078432 2.970042 10.347088 12.446544 4.290018 5.597566 14.344947 14.570727 3.678031 6.542525 12.962639 13.349080 4.180491 6.214505 4.546061 6.461278 5.784437 5.374917 8.887214 10.107465 14.470689 15.114841 15.446371 14.817378 3.489186 7.258628 4.548107 7.400968 6.590696 5.695843 9.200817 8.786275 0.000000 C16H13NO8S 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 0 366.2380999999998 AuxInfo=1/0/N:24,23,20,19,22,21,13,14,25,12,11,16,15,17,18,26,10,4,5,9,6,7,8,2,3,1/E:(7,8)(14,15)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1,22.1,23.1/rA:39SOOO1O1OO1O1O1NC3C3CCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;;s3;;s11;;s13;s1s11;s2s12;s4s10s13;s5s10s14;s11;s12;s15;s16;s20s21;s19s22;s2;s3s9s25;s13;s13;s14;s14;s19;s20;s21;s22;s23;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6093900 0.0577165 0.0562484 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= 17391 NPrTT= 89837 LenC2= 12773 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.26D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 267 267 269 270 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1669.37365470377 -1669.30063041817 0.073024285595 -1663.50972404811 5.790906370065 -1669.38565781663 -5.875933768521 -1670.08541064322 -0.699752826588 -1669.05164598739 1.033764655826 -1670.17179850500 -1.120152517609 -1670.28039845082 -0.108599945821 -1670.28679997641 -0.006401525585 -1670.28864187681 -0.001841900404 -1670.28905336040 -0.000411483584 -1670.28927999827 -0.000226637873 -1670.28930293251 -0.000022934242 -1670.28931653478 -0.000013602264 -1670.28932828435 -0.000011749576 -1670.28933416485 -0.000005880499 -1670.28953653675 -0.000202371904 -1670.28953512868 0.000001408073 -1670.28953689177 -0.000001763086 -1670.28953696397 -0.000000072199 -1670.28953716543 -0.000000201462 -1670.28953717169 -0.000000006266 -1670.28953717483 -0.000000003131 -1670.28953717500 -0.000000000179 -1670.28953717505 -0.000000000042 -1670.28953717503 0.000000000015 -1670.28953718 26 1.663605940433e+03 -8.561807754949e+03 2.907706474882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401867. IVT= 282532 IEndB= 282532 NGot= 2818572288 MDV= 1878006462 LenX= 1878006462 LenY= 1877919585 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= 43365 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953131267. 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= 43365 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= 1.92D-14 1.00D-09 XBig12= 6.63D+02 1.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 3.60D+02 2.98D+00. 117 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.51D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.46D-03 4.65D-03. 108 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.30D-07 5.23D-05. 27 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.06D-11 5.95D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 7.66D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.203 -2.453 231.721 -0.612 1.517 156.534 536.432 -21.171 581.688 11.498 16.879 347.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3347.200S 2017-07-21T09:57:31.000+02:00 -88.32278 -18.88269 -18.83179 -18.81901 -18.80468 -18.78879 -18.78839 -18.78647 -18.78610 -14.12804 -10.07891 -10.05197 -10.05180 -10.01152 -9.99753 -9.97607 -9.95908 -9.95341 -9.95328 -9.95001 -9.94577 -9.93586 -9.93512 -9.93392 -9.93289 -9.92283 -7.91315 -5.93273 -5.93188 -5.93027 -1.08684 -1.02369 -1.00910 -1.00556 -0.99410 -0.98848 -0.92038 -0.90161 -0.87975 -0.83071 -0.78328 -0.76353 -0.74484 -0.72145 -0.70825 -0.68251 -0.67140 -0.64802 -0.62355 -0.60314 -0.59239 -0.58750 -0.55300 -0.51907 -0.51002 -0.49973 -0.49096 -0.48258 -0.48163 -0.47749 -0.47053 -0.45906 -0.45300 -0.44020 -0.43540 -0.42969 -0.42558 -0.41996 -0.40913 -0.40698 -0.40536 -0.40063 -0.38759 -0.38593 -0.38538 -0.38193 -0.37502 -0.37373 -0.36300 -0.35162 -0.34068 -0.33849 -0.33240 -0.32071 -0.31625 -0.30692 -0.29081 -0.28754 -0.27911 -0.26981 -0.26918 -0.26487 -0.26475 -0.25734 -0.25328 -0.24801 -0.24037 -0.21333 -0.12370 -0.10264 -0.09440 -0.09324 -0.07179 -0.06298 -0.04899 -0.04245 -0.02521 -0.00451 0.00837 0.02436 0.02990 0.04749 0.05359 0.06180 0.07101 0.07769 0.08120 0.09611 0.10167 0.11164 0.11456 0.11555 0.12203 0.12925 0.13204 0.13796 0.14540 0.14928 0.15542 0.18040 0.18429 0.18948 0.19336 0.20099 0.20228 0.21134 0.21938 0.22205 0.22757 0.23032 0.23219 0.23312 0.24057 0.24909 0.25695 0.26912 0.27293 0.27919 0.28777 0.29424 0.30168 0.30769 0.31161 0.31614 0.32176 0.32901 0.33011 0.33117 0.33572 0.34432 0.34526 0.35464 0.35691 0.36026 0.36109 0.36672 0.36751 0.38201 0.38720 0.39024 0.40347 0.40632 0.40860 0.41700 0.44093 0.44326 0.44437 0.45090 0.46562 0.47202 0.47285 0.48656 0.48765 0.49612 0.51075 0.52621 0.53820 0.54484 0.54826 0.55787 0.56062 0.57293 0.57979 0.58984 0.59013 0.60220 0.61029 0.61400 0.62913 0.63772 0.64462 0.65631 0.66544 0.68491 0.70037 0.70912 0.72932 0.73227 0.74392 0.74861 0.75457 0.76743 0.77057 0.77911 0.78738 0.79495 0.80869 0.82367 0.83044 0.83664 0.84423 0.84900 0.86278 0.87778 0.88521 0.89492 0.90188 0.90803 0.92042 0.93584 0.94208 0.96628 0.97121 0.98084 0.98723 1.00008 1.00556 1.01655 1.03432 1.04233 1.06245 1.08849 1.10605 1.12761 1.14647 1.15839 1.17650 1.21617 1.23576 1.26771 1.27382 1.29242 1.33551 1.36738 1.37489 1.41078 1.43810 1.45254 1.58854 1.60361 1.64792 1.65963 1.68396 1.78246 5.01383 5.05534 5.10261 7.33887 22.23357 22.30934 22.36078 22.41068 22.46028 22.53067 22.53985 22.55079 22.57024 22.59125 22.61393 22.62891 22.68088 22.69473 22.74461 22.76839 31.38860 41.35172 41.40564 41.45249 41.46525 41.46631 41.50835 41.50946 41.52969 191.57529 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 S O O O O O O O O N C 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 0.962005 -0.263741 -0.203596 -0.179431 -0.176561 -0.562169 -0.503890 -0.502620 -0.143587 -0.122427 0.502279 0.160212 -0.499248 -0.499204 -0.244579 0.252431 0.219288 0.217326 -0.398068 -0.373245 -0.278187 -0.372495 -0.224554 -0.245983 -0.374216 0.246272 0.274063 0.272703 0.272749 0.274064 0.281692 0.292753 0.297540 0.251852 0.249108 0.235097 0.262264 0.263141 0.380965 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 21 22 23 24 25 26 S O O O O O O O O N C C C C C C C C C C C C C C C C 0.962005 -0.263741 -0.203596 -0.179431 -0.176561 -0.181204 -0.503890 -0.502620 -0.143587 -0.122427 0.502279 0.160212 0.047518 0.047608 -0.244579 0.252431 0.219288 0.217326 -0.116376 -0.080491 0.019353 -0.120643 0.024554 -0.010885 0.151188 0.246272 0.00000 2.87442932e+00 -3.54008537e-01 5.28533162e-01 3.34203317e+02 -2.45331382e+00 2.31721202e+02 -6.12269123e-01 1.51710950e+00 1.56533611e+02 -4.3904 -0.0018 -0.0014 -0.0012 2.0336 3.6679 11.4620 15.2239 28.2444 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 10.9736 14.9705 28.2260 32.7570 41.3597 50.1224 76.1293 78.2494 90.9959 102.8064 119.6954 125.0053 142.9003 149.1726 167.9904 188.6480 215.4739 219.0362 242.4705 253.6231 273.5239 291.1943 307.6563 313.5556 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