Gaussian 09 GINC-KIMIK2075 CBGUSER 000196632 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.1756999999998 0 1 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19131.inp" -scrdir="/scratch/" chk=000196632.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196632 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 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 18 18 19 19 22 22 22 23 23 23 24 25 25 25 13 24 24 11 12 11 12 14 16 18 15 17 19 16 20 17 21 20 21 14 15 26 27 28 29 30 22 23 20 31 21 32 33 34 35 36 37 38 25 39 40 41 1.4557 1.3978 1.206 1.227 1.2281 1.2095 1.2099 1.4668 1.4356 1.3952 1.4693 1.4359 1.3943 1.345 1.4027 1.3435 1.4043 1.464 1.461 1.5448 1.5405 1.118 1.1139 1.1214 1.1194 1.1165 1.4718 1.4733 1.4 1.0773 1.4 1.08 1.1055 1.1034 1.1075 1.11 1.1007 1.1012 1.4786 1.1031 1.1077 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 14 16 15 15 17 16 17 3 3 5 4 4 6 1 1 1 14 14 15 7 7 7 13 13 27 8 8 8 13 13 29 7 7 9 8 8 10 7 7 20 8 8 21 9 9 11 10 10 12 16 16 16 33 33 34 17 17 17 36 36 37 1 1 2 24 24 24 39 39 40 1 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 16 18 18 17 19 19 20 21 5 20 20 6 21 21 14 15 26 15 26 26 13 27 28 27 28 28 13 29 30 29 30 30 9 22 22 10 23 23 20 31 31 21 32 32 11 18 18 12 19 19 33 34 35 34 35 35 36 37 38 37 38 38 2 25 25 39 40 41 40 41 41 117.6433 127.0179 125.2532 107.6184 128.3378 124.0322 107.5526 106.3866 106.4065 125.3552 114.7212 119.9236 125.1364 114.7887 120.0747 107.1016 103.8249 108.7477 113.0668 111.3893 112.216 110.5015 110.8046 109.3958 111.5609 108.8612 105.5659 110.7802 109.348 109.6983 109.7818 110.1537 106.9991 109.6139 123.3323 127.0419 109.6781 123.427 126.8927 105.346 125.3734 129.2648 105.458 124.3892 130.1519 123.1246 111.0337 125.8403 123.2491 110.8992 125.8481 113.8914 111.5809 110.7501 107.3514 106.7312 106.1096 110.2673 112.7184 112.5043 106.2541 106.1217 108.5795 119.7983 108.8054 131.3944 113.1976 110.7862 111.3613 106.5902 108.0423 106.524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 13 13 16 16 16 18 18 18 14 14 18 18 14 14 16 16 17 17 17 19 19 19 15 15 19 19 15 15 17 17 20 20 16 16 21 21 17 17 3 3 5 5 4 4 6 6 1 1 1 15 15 15 26 26 26 1 1 1 14 14 14 26 26 26 7 7 7 9 9 9 8 8 8 10 10 10 7 7 31 31 8 8 32 32 1 1 1 2 2 2 1 1 1 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 13 13 13 24 24 14 14 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 20 20 17 17 21 21 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 25 25 14 15 26 2 25 13 27 28 13 27 28 9 22 9 22 20 31 20 31 13 29 30 13 29 30 10 23 10 23 21 32 21 32 7 22 11 18 8 23 12 19 9 18 9 18 10 19 10 19 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 33 34 35 33 34 35 36 37 38 36 37 38 9 11 9 11 10 12 10 12 39 40 41 39 40 41 86.1054 -154.0353 -34.384 -8.0308 172.4232 81.2057 -154.6155 -38.6323 -94.4904 29.6884 145.6716 -176.6896 4.4847 -0.3763 -179.202 176.733 -4.6003 0.3376 179.0043 106.394 -132.4814 -15.4275 -70.0017 51.1229 168.1768 -177.6566 2.8631 -0.7889 179.7308 177.6223 -2.0681 0.5868 -179.1036 0.2461 179.017 179.5721 -0.0308 0.6374 -179.9049 179.08 -0.2682 -170.7838 8.7591 9.3072 -171.1499 -171.6628 7.5859 8.4806 -172.2707 -162.3509 73.9054 -42.1918 83.8984 -39.8452 -155.9424 -43.5576 -167.3012 76.6016 74.4826 -46.3854 -163.9634 -169.7988 69.3333 -48.2447 -42.7779 -163.6458 78.7762 -37.8204 83.9137 -158.1202 143.5655 -94.7004 23.2657 -178.3172 -59.7575 63.4282 2.2947 120.8543 -115.9599 -0.1985 -179.7883 -178.7943 1.6158 -0.2153 -179.5427 179.4505 0.123 18.5803 -101.0854 140.5473 -160.8945 79.4397 -38.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13841 LenP2D= 43077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.74D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00115 0.00250 0.00286 0.00326 0.00458 0.00864 0.00875 0.01086 0.01119 0.01179 0.01223 0.01404 0.01457 0.01546 0.01560 0.01933 0.01945 0.02028 0.02995 0.03222 0.03697 0.03974 0.04117 0.04383 0.04844 0.05021 0.05431 0.05447 0.05780 0.07135 0.07236 0.07305 0.07579 0.07678 0.07725 0.07944 0.09318 0.09408 0.09980 0.10625 0.12830 0.12924 0.15119 0.15597 0.15962 0.15985 0.15996 0.16002 0.16019 0.16042 0.16065 0.16274 0.16595 0.17472 0.19480 0.20799 0.22389 0.22691 0.23524 0.23822 0.23967 0.24807 0.24978 0.24998 0.24999 0.25001 0.25023 0.25053 0.25075 0.25142 0.25335 0.25824 0.26404 0.28280 0.29179 0.30891 0.31384 0.31734 0.31829 0.32006 0.32287 0.32600 0.32743 0.32893 0.33033 0.33248 0.33312 0.33355 0.33552 0.33599 0.33903 0.34386 0.35292 0.35458 0.35984 0.36184 0.36348 0.36364 0.36691 0.37587 0.38033 0.39863 0.42007 0.42628 0.43527 0.43644 0.45877 0.46026 0.50054 0.54016 0.54359 0.70245 0.92149 0.95241 0.99430 1.00155 RFO step: Lambda=-5.20117135D-08. 1 2 0.00080749 0.00000054 0.00000055 0.00000017 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 R42 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 2.81020 2.68130 2.36049 2.45948 2.46083 2.42666 2.42774 2.78095 2.67908 2.63416 2.77790 2.67943 2.63029 2.54678 2.62934 2.54365 2.63175 2.74575 2.74250 2.93409 2.90843 2.09040 2.08602 2.08236 2.08751 2.08395 2.82941 2.82942 2.63962 2.05113 2.63917 2.04829 2.08656 2.09191 2.07913 2.07880 2.09008 2.09057 2.84549 2.08271 2.08934 2.07740 2.02509 2.20186 2.19928 1.88036 2.21463 2.18710 1.88044 1.83739 1.83606 2.17860 2.02346 2.08112 2.17584 2.02518 2.08217 1.89290 1.84763 1.89427 1.97855 1.90832 1.93914 1.94992 1.90784 1.89719 1.92744 1.89235 1.88777 1.96284 1.90679 1.89048 1.90766 1.90660 1.88800 1.92624 2.16277 2.19336 1.92742 2.16578 2.18993 1.82508 2.16699 2.29046 1.82549 2.15709 2.30060 2.15396 1.95571 2.17352 2.15341 1.95536 2.17438 1.97696 1.94277 1.88904 1.87181 1.90305 1.87756 1.88299 1.96676 1.96051 1.88539 1.88269 1.88247 2.12527 1.93078 2.22701 1.93565 1.91075 1.91672 1.87398 1.92748 1.89839 1.49960 -2.65488 -0.57193 -0.08498 3.04109 1.46171 -2.68282 -0.62579 -1.60998 0.52868 2.58570 -3.08052 0.10239 0.00172 -3.09856 3.08170 -0.09492 -0.00065 3.10591 1.73369 -2.42805 -0.37517 -1.35372 0.76772 2.82060 -3.09804 0.05422 -0.00286 -3.13379 3.09857 -0.04503 0.00247 -3.14113 -0.00200 3.09738 3.14123 0.00163 0.00194 3.13268 3.13331 -0.00034 -3.12302 0.01634 0.01617 -3.12766 -3.09616 0.03648 0.04367 -3.10687 -2.95713 1.19864 -0.86679 1.27950 -0.84792 -2.91334 -0.89450 -3.02191 1.19585 1.19273 -0.92822 -2.99087 -3.01762 1.14461 -0.91804 -0.86041 -2.98136 1.23917 -0.79656 1.31434 -2.90897 2.39272 -1.77956 0.28031 -3.10265 -1.02282 1.10778 0.05122 2.13105 -2.02154 -0.00059 -3.14017 -3.10363 0.03997 -0.00137 -3.13491 -3.14073 0.00892 0.76229 -1.30244 2.89756 -2.39595 1.82250 -0.26068 -0.00004 0.00000 -0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 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-0.00090 -0.00088 -0.00013 0.00002 -0.00010 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00006 -0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00007 0.00001 0.00008 -0.00014 -0.00015 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00006 0.00000 -0.00007 -0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00003 0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00005 -0.00005 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00007 -0.00001 0.00001 0.00006 -0.00008 0.00000 0.00006 -0.00007 0.00002 -0.00006 0.00005 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00004 -0.00005 0.00001 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00008 -0.00005 0.00012 0.00013 -0.00010 0.00015 -0.00011 0.00009 -0.00016 0.00004 0.00010 0.00007 0.00008 -0.00001 0.00022 0.00031 0.00030 0.00020 0.00029 0.00029 -0.00038 -0.00018 -0.00036 -0.00017 -0.00012 0.00020 -0.00013 0.00019 -0.00043 -0.00050 -0.00052 -0.00032 -0.00039 -0.00041 0.00007 0.00006 -0.00003 -0.00003 0.00000 0.00004 0.00009 0.00013 0.00068 0.00049 -0.00040 -0.00079 -0.00005 -0.00004 0.00010 0.00011 0.00064 0.00108 0.00056 0.00100 0.00040 0.00039 0.00049 0.00048 0.00018 0.00008 0.00009 0.00012 0.00003 0.00004 0.00018 0.00009 0.00009 -0.00029 -0.00023 -0.00024 -0.00022 -0.00016 -0.00017 -0.00028 -0.00022 -0.00024 -0.00011 -0.00011 -0.00012 0.00011 0.00011 0.00010 -0.00010 -0.00012 -0.00007 -0.00010 -0.00012 -0.00008 0.00057 0.00017 0.00022 -0.00017 -0.00012 -0.00012 -0.00017 -0.00017 -0.00230 -0.00218 -0.00200 -0.00241 -0.00228 -0.00211 2.81007 2.68132 2.36039 2.45948 2.46082 2.42663 2.42771 2.78096 2.67902 2.63412 2.77794 2.67939 2.63025 2.54679 2.62941 2.54366 2.63183 2.74562 2.74235 2.93410 2.90844 2.09042 2.08601 2.08236 2.08749 2.08396 2.82937 2.82939 2.63965 2.05113 2.63919 2.04828 2.08658 2.09192 2.07912 2.07880 2.09008 2.09058 2.84541 2.08268 2.08940 2.07740 2.02501 2.20179 2.19934 1.88039 2.21462 2.18709 1.88047 1.83738 1.83606 2.17854 2.02348 2.08116 2.17579 2.02520 2.08219 1.89293 1.84763 1.89427 1.97859 1.90826 1.93911 1.94993 1.90789 1.89713 1.92748 1.89231 1.88776 1.96282 1.90677 1.89048 1.90763 1.90667 1.88799 1.92625 2.16283 2.19328 1.92742 2.16584 2.18987 1.82510 2.16693 2.29052 1.82551 2.15705 2.30062 2.15399 1.95566 2.17353 2.15346 1.95531 2.17439 1.97701 1.94279 1.88904 1.87178 1.90303 1.87755 1.88298 1.96680 1.96055 1.88537 1.88265 1.88246 2.12519 1.93073 2.22714 1.93578 1.91065 1.91687 1.87387 1.92757 1.89822 1.49964 -2.65477 -0.57186 -0.08490 3.04108 1.46193 -2.68251 -0.62549 -1.60978 0.52897 2.58599 -3.08089 0.10221 0.00136 -3.09872 3.08159 -0.09472 -0.00077 3.10610 1.73326 -2.42855 -0.37569 -1.35404 0.76734 2.82019 -3.09798 0.05428 -0.00289 -3.13382 3.09857 -0.04498 0.00256 -3.14099 -0.00132 3.09787 3.14084 0.00084 0.00189 3.13264 3.13341 -0.00023 -3.12238 0.01742 0.01673 -3.12666 -3.09576 0.03688 0.04416 -3.10639 -2.95695 1.19872 -0.86669 1.27962 -0.84789 -2.91330 -0.89432 -3.02183 1.19594 1.19245 -0.92845 -2.99111 -3.01784 1.14446 -0.91821 -0.86069 -2.98158 1.23894 -0.79667 1.31423 -2.90909 2.39283 -1.77945 0.28041 -3.10275 -1.02293 1.10771 0.05111 2.13093 -2.02161 -0.00002 -3.14000 -3.10341 0.03980 -0.00150 -3.13503 -3.14090 0.00876 0.75999 -1.30462 2.89556 -2.39836 1.82022 -0.26279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.005725 0.000808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150072e-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 R42 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 18 18 19 19 22 22 22 23 23 23 24 25 25 25 13 24 24 11 12 11 12 14 16 18 15 17 19 16 20 17 21 20 21 14 15 26 27 28 29 30 22 23 20 31 21 32 33 34 35 36 37 38 25 39 40 41 1.4871 1.4189 1.2491 1.3015 1.3022 1.2841 1.2847 1.4716 1.4177 1.3939 1.47 1.4179 1.3919 1.3477 1.3914 1.346 1.3927 1.453 1.4513 1.5527 1.5391 1.1062 1.1039 1.1019 1.1047 1.1028 1.4973 1.4973 1.3968 1.0854 1.3966 1.0839 1.1042 1.107 1.1002 1.1001 1.106 1.1063 1.5058 1.1021 1.1056 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 14 16 15 15 17 16 17 3 3 5 4 4 6 1 1 1 14 14 15 7 7 7 13 13 27 8 8 8 13 13 29 7 7 9 8 8 10 7 7 20 8 8 21 9 9 11 10 10 12 16 16 16 33 33 34 17 17 17 36 36 37 1 1 2 24 24 24 39 39 40 1 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 24 16 18 18 17 19 19 20 21 5 20 20 6 21 21 14 15 26 15 26 26 13 27 28 27 28 28 13 29 30 29 30 30 9 22 22 10 23 23 20 31 31 21 32 32 11 18 18 12 19 19 33 34 35 34 35 35 36 37 38 37 38 38 2 25 25 39 40 41 40 41 41 116.0289 126.1576 126.0096 107.7369 126.8891 125.3118 107.7415 105.2745 105.1985 124.8247 115.9357 119.2395 124.6666 116.034 119.2993 108.455 105.8611 108.5335 113.3627 109.3385 111.1045 111.722 109.3114 108.7007 110.4345 108.4238 108.161 112.4625 109.2512 108.3163 109.3007 109.2402 108.1743 110.3655 123.9174 125.6703 110.433 124.09 125.4739 104.5693 124.1594 131.2339 104.5929 123.5923 131.8147 123.413 112.0537 124.5333 123.3814 112.0339 124.583 113.2715 111.3128 108.2342 107.2468 109.0365 107.5763 107.8875 112.6871 112.329 108.025 107.87 107.8578 121.769 110.6255 127.5986 110.9048 109.4777 109.8201 107.3712 110.4365 108.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 13 13 16 16 16 18 18 18 14 14 18 18 14 14 16 16 17 17 17 19 19 19 15 15 19 19 15 15 17 17 20 20 16 16 21 21 17 17 3 3 5 5 4 4 6 6 1 1 1 15 15 15 26 26 26 1 1 1 14 14 14 26 26 26 7 7 7 9 9 9 8 8 8 10 10 10 7 7 31 31 8 8 32 32 1 1 1 2 2 1 1 1 1 1 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 13 13 13 24 24 14 14 14 14 14 14 16 16 16 16 18 18 18 18 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 20 20 17 17 21 21 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 25 14 15 26 2 25 13 27 28 13 27 28 9 22 9 22 20 31 20 31 13 29 30 13 29 30 10 23 10 23 21 32 21 32 7 22 11 18 8 23 12 19 9 18 9 18 10 19 10 19 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 33 34 35 33 34 35 36 37 38 36 37 38 9 11 9 11 10 12 10 12 39 40 41 39 40 85.9209 -152.1132 -32.7695 -4.8692 174.2418 83.7497 -153.714 -35.8552 -92.2451 30.2912 148.15 -176.5007 5.8666 0.0985 -177.5341 176.5685 -5.4387 -0.0371 177.9557 99.3332 -139.1171 -21.4959 -77.5625 43.9872 161.6084 -177.5048 3.1065 -0.1641 -179.5528 177.535 -2.5798 0.1414 -179.9734 -0.1148 177.4669 179.9794 0.0931 0.1109 179.4893 179.5253 -0.0195 -178.9356 0.9365 0.9264 -179.2015 -177.3971 2.0904 2.5022 -178.0103 -169.4312 68.6768 -49.6631 73.3099 -48.5821 -166.9221 -51.2508 -173.1429 68.5172 68.3385 -53.183 -171.3644 -172.8969 65.5816 -52.5998 -49.2978 -170.8193 70.9993 -45.6397 75.3063 -166.6716 137.0925 -101.9615 16.0606 -177.769 -58.6031 63.471 2.9345 122.1004 -115.8255 -0.0337 -179.9185 -177.825 2.2902 -0.0787 -179.617 -179.9503 0.5113 43.6759 -74.6242 166.0181 -137.278 104.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 336.1756999999998 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254656 0.000000 7.361569 8.009014 0.000000 5.045410 6.011672 10.750076 0.000000 8.068971 8.116864 2.164667 11.596626 0.000000 6.379790 7.265573 10.717710 2.163853 11.537155 0.000000 3.694541 3.997880 4.132153 8.081989 4.521838 8.720890 0.000000 2.941481 4.497305 6.642654 4.130243 7.668956 4.523044 4.432426 0.000000 5.681632 5.359465 3.568550 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2.717258 4.945777 4.010488 6.215041 4.115859 5.510316 3.752545 4.837727 3.100570 0.000000 2.607389 2.719889 6.167635 7.735245 6.568408 8.728294 2.102331 4.664268 4.016324 6.656366 5.683122 7.668630 2.169435 1.101938 3.503306 2.746991 5.618477 3.369486 5.357915 4.267165 6.502874 2.789811 5.829485 2.867179 4.138378 2.554116 1.786360 0.000000 2.585493 4.702888 5.924005 5.394509 7.247861 6.347319 3.669844 2.109972 5.660029 4.327159 6.083001 5.249699 2.170926 2.870513 1.104660 4.906521 3.372387 3.862242 2.763378 5.115955 4.022321 5.657683 4.043337 3.994764 4.824346 3.094801 2.614017 3.774275 0.000000 3.377333 4.840965 4.637044 6.202389 5.720810 6.569255 2.822386 2.096644 4.312353 3.987958 4.647925 5.695705 2.168748 2.766615 1.102777 3.830306 2.699864 2.774723 3.393080 3.752906 4.271211 4.800241 2.708541 4.563875 5.743142 2.596729 2.958587 3.811842 1.787826 0.000000 4.881163 6.031858 2.749360 8.705401 4.222735 9.224155 2.195507 4.719918 3.372630 6.624934 2.960783 8.315425 3.665545 2.885103 3.400729 3.314320 5.306692 1.085410 5.910847 2.264490 6.912477 4.700931 4.893946 5.946965 7.198778 4.202932 2.645369 3.822452 3.476837 2.662559 0.000000 2.769528 4.664878 8.454409 2.761971 9.525539 4.230373 5.777150 2.186697 7.653099 3.373952 8.477871 2.968342 3.398063 4.731365 2.857120 6.716311 3.309335 6.315215 1.083906 7.423411 2.268004 6.989661 4.696487 3.673200 3.810720 3.871770 4.778740 5.239595 2.734307 3.863152 6.130921 0.000000 3.873566 2.563350 6.593731 8.180814 6.173488 8.629661 2.857898 5.143992 3.354004 6.472744 5.698235 7.831223 3.142320 2.956717 4.467468 2.183410 5.534844 4.137685 5.957958 4.309862 6.679844 1.104160 5.419584 3.560055 4.981181 2.457121 4.033628 2.565071 5.251687 4.559425 5.025524 6.202986 0.000000 4.939807 3.770109 6.464038 9.714571 5.891078 10.308435 3.011960 6.516900 3.153097 8.075103 5.507334 9.444379 4.237023 3.366603 5.550452 2.161491 7.025247 4.170149 7.387473 4.182111 8.254772 1.106992 6.787800 4.674425 5.989694 3.898206 4.214084 2.736055 6.141258 5.512842 5.092518 7.511818 1.780279 0.000000 5.577242 4.329100 6.267549 9.745883 5.255792 9.938959 3.434997 6.438560 2.644799 7.592095 5.137089 9.256928 4.620391 4.164941 5.724808 2.117352 6.581128 4.371739 7.430457 3.965464 8.042270 1.100227 6.076206 5.354305 6.766575 3.931445 5.162417 3.887667 6.551840 5.508403 5.426142 7.797092 1.795035 1.780874 0.000000 5.951001 6.619288 6.486086 6.247382 6.791353 5.220915 5.726090 3.442050 5.973860 2.617334 6.272683 5.109946 4.972368 6.025628 4.202153 5.906301 2.112749 5.677888 4.367035 5.817567 3.946868 6.515867 1.100054 6.651246 7.724429 4.509515 6.594959 6.817933 5.089455 3.806764 5.902860 5.420019 6.134174 7.564051 6.658672 0.000000 4.765251 5.266297 5.385059 6.542060 5.581182 6.072484 4.004606 2.926144 4.303042 3.278542 4.983069 5.626480 3.559394 4.416321 3.130500 4.128581 2.177732 4.109244 4.156431 4.265180 4.265552 4.774073 1.106020 5.437439 6.707310 3.021213 5.099443 5.171226 4.163548 2.634199 4.519871 5.052793 4.465203 5.808736 4.995463 1.785037 0.000000 5.431735 6.530298 5.049447 6.532951 5.836386 6.012733 4.729062 2.951127 5.228399 3.241802 5.082198 5.593964 4.291296 5.091953 3.222976 5.223472 2.173541 4.380772 4.160599 4.706578 4.241377 6.167797 1.106284 6.421416 7.560768 4.175678 5.442476 6.054624 3.941732 2.518142 4.384967 5.064799 5.950354 7.121433 6.503157 1.783496 1.788177 0.000000 2.569077 3.258578 9.792517 5.506579 10.534757 7.324896 6.014375 5.121712 8.038717 6.652870 9.547811 6.130291 4.030012 4.585096 4.849439 6.748480 6.340270 7.078137 4.622964 8.193636 5.696963 6.428383 7.413572 2.160165 1.102123 4.501037 4.649731 4.247984 4.682849 5.875025 7.135617 3.834307 5.599552 6.407972 7.368979 8.252714 7.226251 7.883249 0.000000 2.784405 3.087268 10.150636 4.305065 10.733134 5.938539 6.420350 4.606029 8.227882 5.598885 9.828416 4.859085 4.122436 5.147025 4.820984 6.979852 5.569013 7.500852 3.890162 8.488122 4.621568 6.561607 6.754632 2.144759 1.105631 4.247636 5.479361 4.938971 4.937751 5.869596 7.660731 3.313211 5.562789 6.777525 7.345016 7.420602 6.637740 7.417694 1.778964 0.000000 3.339860 2.654064 10.466569 6.092557 10.839002 7.627058 6.433955 5.837673 8.139032 7.041726 10.008263 6.590350 4.594485 5.175607 5.704065 6.809028 6.813666 7.682186 5.413505 8.586049 6.231351 6.112031 7.786762 2.144375 1.099311 4.652604 5.570876 4.598365 5.850887 6.657257 7.976768 4.872070 5.168448 6.065199 6.890550 8.505000 7.440312 8.444269 1.808106 1.792504 0.000000 0.3252252 0.1135113 0.0924046 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= 265 265 266 266 267 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13798 LenP2D= 42859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.61D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 265 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1282.42233882631 -1282.31679037694 0.105548449371 -1282.92407568881 -0.607285311877 -1282.80937810410 0.114697584713 -1282.99073447998 -0.181356375879 -1283.05948832694 -0.068753846966 -1283.06704296364 -0.007554636693 -1283.06825341884 -0.001210455199 -1283.06832172108 -0.000068302242 -1283.06833499732 -0.000013276245 -1283.06851039712 -0.000175399793 -1283.06851025066 0.000000146458 -1283.06850781699 0.000002433668 -1283.06851208446 -0.000004267474 -1283.06851330127 -0.000001216804 -1283.06851331383 -0.000000012559 -1283.06851331425 -0.000000000422 -1283.06851331429 -0.000000000039 -1283.06851331433 -0.000000000038 -1283.06851331 19 1.278783176498e+03 -7.445944236596e+03 2.660375774829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41333468e-01 -2.56468739e+00 2.50807783e+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 40 41 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014995531 0.004344729 0.015691630 -0.032701367 -0.019596162 -0.056177767 0.017178682 0.063943859 0.072229096 0.029425383 -0.084576398 0.037797492 -0.068740704 0.005183096 -0.076833928 0.053379984 0.069488219 -0.054520793 -0.008322811 0.002346475 -0.002840490 0.004965102 0.006100535 -0.003828687 -0.003294798 0.005914221 0.001829213 0.006123070 -0.002583257 -0.000652360 0.048833113 -0.061496611 0.007869836 -0.075229250 0.009862480 0.017553827 -0.003412855 0.004311446 0.002374699 -0.005630574 -0.012613779 -0.000604959 -0.006138091 0.008125302 0.002881027 0.000172329 0.017155164 0.016538063 0.012558384 -0.017441239 0.010472200 -0.006179540 0.001679983 -0.009716155 0.006703125 0.004829198 -0.005501417 0.010213435 -0.021128474 -0.006518010 -0.023282981 0.011469092 -0.000297206 0.005595532 -0.013023108 -0.014568004 -0.006385734 0.014958018 -0.009394446 0.023756607 0.014054774 0.043917465 0.017325285 -0.019141466 0.005392107 -0.003329336 0.002034321 0.007557297 0.000615749 0.002882367 -0.006624441 0.000623797 0.011356126 -0.001514327 -0.002289470 -0.000791591 -0.008887178 0.006934362 -0.004716989 -0.002456566 0.002718180 0.000634943 0.006276610 -0.001580425 -0.001585811 0.002956671 -0.002308454 0.000544619 0.002150266 -0.000862190 -0.002298619 0.001684378 -0.001761102 0.002866187 0.004451783 0.001891930 -0.005597286 0.003773787 -0.003720722 -0.001988699 0.000441752 -0.002555332 0.000236026 0.003187402 -0.003380157 0.002658421 -0.002177727 -0.001915574 0.000806023 -0.001534708 -0.000988115 0.000793866 -0.002377433 0.084576398 0.023126038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.10557336077 -1283.10558751445 -0.000014153682 -1283.10558742726 0.000000087184 -1283.10558763526 -0.000000207996 -1283.10558766789 -0.000000032627 -1283.10558767997 -0.000000012084 -1283.10558768292 -0.000000002950 -1283.10558768298 -0.000000000057 -1283.10558768302 -0.000000000040 -1283.10558768 9 1.277702115310e+03 -7.402956761956e+03 2.639566252893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13243 0.85925 0.95000 0.91478 1.17579 1.03751 1.19631 0.39426 0.22760 0.39417 1.13253 0.85915 0.97587 0.86320 1.10038 1.22940 1.04803 0.33344 0.42303 0.27125 1.13277 0.85884 0.98973 0.93444 1.19517 1.13391 0.95458 0.41653 0.35848 0.25564 1.13276 0.85885 0.98913 0.93395 1.30234 0.97236 1.01003 0.42894 0.29420 0.31308 1.13279 0.85878 0.99586 0.93150 0.99596 1.26572 1.01566 0.29656 0.41112 0.27138 1.13279 0.85878 0.99536 0.93136 1.22604 1.05342 0.99879 0.36832 0.32141 0.29309 1.15926 0.83100 0.83517 0.69532 1.04237 1.01875 1.01293 0.27065 0.14983 0.13389 1.15925 0.83100 0.83522 0.69605 0.97809 1.05398 1.04400 0.07113 0.26364 0.22361 1.15984 0.83022 0.89521 0.76065 0.96147 0.89000 1.05303 0.21745 0.01637 0.24371 1.15984 0.83022 0.89554 0.75697 0.93510 0.96530 1.00400 -0.02819 0.24624 0.26883 1.15964 0.83051 0.89431 0.62964 0.97566 0.98981 0.95342 0.21942 0.19881 0.07691 1.15964 0.83051 0.89448 0.62927 0.99876 0.96025 0.95942 0.17159 0.16326 0.16046 1.17447 0.81399 0.74849 0.54543 0.79746 0.78948 0.95201 -0.00198 -0.00759 0.15793 1.17428 0.81418 0.73267 0.68062 0.80872 0.91703 0.92768 0.05308 0.18974 0.15345 1.17425 0.81416 0.72950 0.69480 0.82317 0.91102 0.92931 0.10156 0.12845 0.15926 1.17445 0.81421 0.77959 0.27019 0.82564 0.90336 0.80316 0.13243 0.00928 0.02909 1.17443 0.81423 0.77881 0.26390 0.90502 0.82388 0.80739 -0.01802 0.10202 0.08942 1.17432 0.81417 0.75967 0.47530 0.85355 0.80933 0.94580 0.16373 0.10528 0.18383 1.17434 0.81415 0.76329 0.47332 0.80377 0.88847 0.91050 0.04472 0.18065 0.19437 1.17426 0.81417 0.76518 0.33393 0.87505 0.83372 0.88689 0.13549 0.00189 0.11569 1.17425 0.81417 0.76467 0.33039 0.81176 0.89130 0.89529 -0.05799 0.15080 0.15528 1.17413 0.81434 0.72172 0.72724 0.95185 0.88346 0.92171 0.20119 0.15575 0.21142 1.17415 0.81436 0.72372 0.71291 0.90237 0.91807 0.93135 0.17620 0.18801 0.21479 1.17472 0.81396 0.81699 0.23020 0.83016 0.79118 0.79106 0.08270 0.07222 0.08464 1.17415 0.81433 0.72646 0.72581 0.89174 0.91908 0.94299 0.17056 0.18845 0.20035 0.50863 0.21185 0.51007 0.24353 0.50912 0.21093 0.50869 0.23288 0.51085 0.22731 0.50545 0.17989 0.50464 0.18117 0.50382 0.22959 0.50374 0.25171 0.50313 0.22019 0.50252 0.21093 0.50600 0.25918 0.50472 0.25179 0.50252 0.24462 0.49876 0.23028 0.50343 0.23823 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 40 41 O O O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282116 -0.236265 -0.230085 -0.235654 -0.175337 -0.179352 -0.149179 -0.155964 -0.027931 -0.033848 0.071877 0.072359 0.030309 -0.451459 -0.465456 0.258606 0.258919 -0.284977 -0.247571 0.063729 0.070071 -0.762810 -0.755929 0.312158 -0.753932 0.279519 0.246403 0.279957 0.258430 0.261846 0.314661 0.314192 0.266582 0.244549 0.276679 0.286547 0.234822 0.243488 0.252864 0.270963 0.258338 0.00000 -6.45671752e-01 -2.85900510e+00 2.00867876e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6411 -7.2669 5.1056 9.0315 -234.1711 -144.9346 -145.5061 9.6925 -0.3564 -2.3046 -59.3005 29.9361 29.3645 9.6925 -0.3564 -2.3046 -64.5574 -36.2470 54.8134 68.1319 -178.9966 86.4394 9.6427 3.6529 32.6667 9.4305 -13134.9981 -3248.2686 -827.3827 683.9819 -262.1562 340.6396 -11.7272 -146.4663 118.2592 -2492.6934 -1942.6160 -723.1295 186.6280 42.8198 134.2210 0 -1283.1055877 7.069E-9 2.063E-5 -44.0885009,22.256722,21.8317789,7.2061487,-0.2649745,-1.7134045 C01 [X(C13H16N6O6)] -0.6456718 -2.8590051 2.0086788 @ -0.000014388 0.000027638 0.000002967 0.000035060 0.000031866 0.000064717 -0.000001526 0.000004429 -0.000016909 0.000001170 0.000010716 -0.000006549 0.000017968 -0.000002547 0.000017379 -0.000010945 -0.000018382 0.000021865 -0.000016761 0.000025322 0.000007018 0.000034621 0.000005798 -0.000002259 -0.000055286 -0.000059253 0.000004702 -0.000022279 0.000005899 -0.000030590 0.000001546 -0.000021741 -0.000023468 -0.000019412 0.000010495 -0.000006941 0.000027048 -0.000026568 0.000019927 -0.000005087 -0.000000751 -0.000001861 -0.000011739 -0.000003027 -0.000004245 0.000051304 0.000005481 -0.000003156 -0.000017091 -0.000004800 0.000008903 -0.000021094 -0.000040741 -0.000002956 -0.000025994 0.000006503 -0.000009272 0.000024262 0.000082962 -0.000010246 0.000063369 -0.000014138 0.000024004 -0.000004663 0.000019818 0.000005911 0.000013901 -0.000007610 0.000001306 -0.000034213 -0.000047201 -0.000062333 -0.000035914 0.000019899 -0.000002610 0.000000125 0.000002036 -0.000000883 -0.000002032 -0.000002948 -0.000001008 0.000000166 0.000002350 -0.000000620 -0.000002434 -0.000000918 -0.000006717 0.000000112 0.000004969 -0.000000454 0.000000539 0.000001872 -0.000001887 -0.000000765 -0.000001528 -0.000000712 0.000007550 -0.000009147 -0.000001395 0.000000201 -0.000006322 -0.000000375 0.000001333 -0.000003107 0.000003631 0.000000346 -0.000001916 -0.000003672 -0.000000356 -0.000000600 -0.000005659 -0.000003077 0.000002474 -0.000007232 0.000009135 0.000003840 0.000008977 0.000008203 -0.000000472 0.000011736 0.000007098 -0.000000650 0.000010967 336.1756999999998 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000196632 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.1756999999998 0 1 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20434.inp" -scrdir="/scratch/" chk=000196632-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196632 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 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000174 0.000044 0.090810 0.026780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.412715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.5827854051 282 664 282 92 92 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 41 41 41 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 0 0 336.1756999999998 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332336 0.000000 7.416709 8.235922 0.000000 5.181604 6.438556 10.785396 0.000000 8.146895 8.338236 2.291673 11.719684 0.000000 6.430120 7.384218 10.846013 2.291158 11.571354 0.000000 3.774293 4.177519 4.153923 8.276717 4.551289 8.833076 0.000000 2.956856 4.536234 6.671407 4.153303 7.592837 4.549472 4.435864 0.000000 5.789666 5.597870 3.634871 9.906481 2.846790 10.043421 2.270687 5.951282 0.000000 4.853722 5.893600 8.059378 3.635792 8.728278 2.846980 6.305392 2.270428 7.337271 0.000000 7.157778 7.617595 1.301502 10.777869 1.284135 10.787782 3.618476 6.625207 2.504734 7.960423 0.000000 5.276203 6.430567 10.158677 1.302216 10.990465 1.284706 7.914857 3.615372 9.327674 2.503952 10.121327 0.000000 1.487095 2.744725 6.037113 5.858967 6.697937 6.668041 2.503535 2.501705 4.436276 4.518811 5.726338 5.637302 0.000000 2.466578 3.257922 5.353281 7.324550 6.002245 8.206063 1.471617 3.885744 3.687118 5.966854 5.003389 7.161172 1.552652 0.000000 2.414802 4.164543 5.656149 5.342350 6.693385 5.996877 3.176006 1.470002 4.969733 3.689239 5.625043 4.994059 1.539076 2.583548 0.000000 4.603866 4.297651 4.496043 9.015048 4.144522 9.366202 1.417708 5.249555 1.347695 6.808709 3.577672 8.557465 3.367685 2.576325 4.220072 0.000000 4.171490 5.300707 6.752948 4.494907 7.457633 4.142581 5.042083 1.417895 6.077829 1.346040 6.645333 3.574385 3.506480 4.835015 2.583335 5.594400 0.000000 4.758471 5.500592 2.814191 8.827915 3.661564 9.248266 1.393937 4.773989 2.312269 6.580919 2.522576 8.380812 3.419370 2.553579 3.503916 2.270911 5.244994 0.000000 3.086939 4.752636 8.005061 2.815913 8.972979 3.661203 5.562901 1.391889 7.218505 2.312852 7.990130 2.521408 3.288103 4.744565 2.542367 6.393768 2.269483 6.022554 0.000000 5.843516 6.188659 2.336505 9.789305 2.362830 9.963816 2.207663 5.679040 1.391388 7.192260 1.452991 9.215175 4.432262 3.643131 4.589331 2.177209 5.863679 1.396829 7.002139 0.000000 4.298318 5.576696 8.719142 2.336856 9.549372 2.362516 6.548471 2.206205 7.929389 1.392660 8.670434 1.451271 4.388044 5.899922 3.637451 7.209261 2.175826 6.958345 1.396588 7.774900 0.000000 4.632554 3.570610 5.972117 9.103181 5.359079 9.505476 2.573046 5.769897 2.532065 7.178180 4.980702 8.713136 3.715986 3.124386 4.919882 1.497258 6.122465 3.711263 6.725946 3.638330 7.484615 0.000000 5.020826 5.869316 5.780926 5.970855 6.278076 5.355761 4.744683 2.575276 5.258830 2.528400 5.602885 4.976916 3.969329 4.986534 3.140838 5.085398 1.497265 4.710495 3.711011 5.017761 3.636898 5.788282 0.000000 1.418881 1.249118 8.380546 5.581003 8.807571 6.825296 4.427543 4.009971 6.201789 5.531451 7.943622 5.746744 2.465059 3.208424 3.681967 4.910325 5.014472 5.631172 3.981339 6.546337 4.964039 4.487811 5.835676 0.000000 2.405360 2.474425 9.739747 5.278356 10.281028 6.876421 5.842891 4.857966 7.692626 6.180639 9.377966 5.763611 3.780025 4.518614 4.739829 6.391796 5.921720 6.999333 4.402039 7.993001 5.321977 5.917320 6.961634 1.505768 0.000000 2.116809 2.401521 6.238979 5.982802 6.547227 6.505792 2.691017 2.706877 4.148453 4.287723 5.736336 5.608754 1.106193 2.184469 2.195101 3.086920 3.323168 3.712038 3.543169 4.423545 4.365719 3.185440 3.628170 2.556362 3.985074 0.000000 2.793030 4.070498 5.332061 7.502159 6.342216 8.556338 2.111548 4.178898 4.355556 6.400725 5.224301 7.445211 2.196829 1.103875 2.761662 3.417520 5.276991 2.717258 4.945777 4.010488 6.215041 4.115860 5.510316 3.752545 4.837727 3.100571 0.000000 2.607388 2.719890 6.167635 7.735245 6.568408 8.728293 2.102331 4.664268 4.016325 6.656367 5.683123 7.668631 2.169435 1.101938 3.503306 2.746991 5.618478 3.369486 5.357915 4.267166 6.502874 2.789811 5.829485 2.867179 4.138378 2.554116 1.786360 0.000000 2.585493 4.702888 5.924004 5.394509 7.247861 6.347319 3.669844 2.109972 5.660029 4.327159 6.083000 5.249699 2.170926 2.870512 1.104660 4.906520 3.372387 3.862241 2.763378 5.115954 4.022321 5.657682 4.043337 3.994763 4.824346 3.094800 2.614016 3.774275 0.000000 3.377334 4.840966 4.637044 6.202389 5.720810 6.569255 2.822387 2.096644 4.312354 3.987958 4.647924 5.695705 2.168748 2.766615 1.102778 3.830306 2.699865 2.774723 3.393080 3.752907 4.271212 4.800241 2.708542 4.563875 5.743143 2.596730 2.958587 3.811842 1.787826 0.000000 4.881163 6.031859 2.749360 8.705402 4.222735 9.224155 2.195508 4.719918 3.372631 6.624934 2.960783 8.315426 3.665545 2.885104 3.400730 3.314320 5.306693 1.085409 5.910846 2.264489 6.912477 4.700931 4.893946 5.946964 7.198779 4.202932 2.645368 3.822452 3.476837 2.662559 0.000000 2.769529 4.664878 8.454410 2.761970 9.525540 4.230372 5.777150 2.186698 7.653100 3.373952 8.477871 2.968342 3.398064 4.731365 2.857120 6.716311 3.309335 6.315216 1.083906 7.423412 2.268004 6.989661 4.696488 3.673200 3.810720 3.871770 4.778741 5.239595 2.734307 3.863153 6.130921 0.000000 3.873566 2.563350 6.593731 8.180814 6.173487 8.629661 2.857898 5.143992 3.354004 6.472744 5.698235 7.831224 3.142320 2.956717 4.467468 2.183410 5.534844 4.137685 5.957958 4.309862 6.679844 1.104159 5.419584 3.560055 4.981182 2.457121 4.033628 2.565071 5.251687 4.559425 5.025524 6.202987 0.000000 4.939807 3.770110 6.464038 9.714572 5.891077 10.308435 3.011959 6.516900 3.153097 8.075103 5.507334 9.444380 4.237023 3.366602 5.550452 2.161491 7.025247 4.170149 7.387473 4.182110 8.254772 1.106992 6.787799 4.674425 5.989695 3.898206 4.214084 2.736055 6.141257 5.512842 5.092517 7.511818 1.780279 0.000000 5.577242 4.329100 6.267549 9.745883 5.255792 9.938958 3.434997 6.438560 2.644799 7.592095 5.137090 9.256928 4.620391 4.164940 5.724808 2.117353 6.581128 4.371740 7.430456 3.965464 8.042270 1.100227 6.076206 5.354305 6.766575 3.931445 5.162418 3.887668 6.551840 5.508404 5.426142 7.797093 1.795034 1.780874 0.000000 5.951001 6.619287 6.486086 6.247382 6.791353 5.220914 5.726090 3.442049 5.973860 2.617334 6.272682 5.109946 4.972367 6.025627 4.202153 5.906301 2.112749 5.677887 4.367034 5.817567 3.946867 6.515866 1.100053 6.651245 7.724429 4.509514 6.594959 6.817933 5.089454 3.806764 5.902860 5.420019 6.134173 7.564050 6.658671 0.000000 4.765251 5.266296 5.385059 6.542059 5.581182 6.072483 4.004605 2.926143 4.303042 3.278542 4.983069 5.626479 3.559393 4.416321 3.130499 4.128581 2.177732 4.109244 4.156430 4.265180 4.265551 4.774073 1.106020 5.437438 6.707310 3.021213 5.099443 5.171226 4.163547 2.634199 4.519871 5.052792 4.465203 5.808736 4.995463 1.785037 0.000000 5.431736 6.530298 5.049447 6.532951 5.836386 6.012733 4.729062 2.951127 5.228399 3.241802 5.082197 5.593964 4.291296 5.091953 3.222976 5.223472 2.173542 4.380772 4.160599 4.706578 4.241378 6.167797 1.106284 6.421416 7.560769 4.175678 5.442476 6.054624 3.941732 2.518142 4.384967 5.064799 5.950354 7.121433 6.503157 1.783496 1.788177 0.000000 2.569077 3.258577 9.792517 5.506579 10.534756 7.324896 6.014374 5.121712 8.038717 6.652870 9.547810 6.130291 4.030012 4.585096 4.849439 6.748480 6.340269 7.078137 4.622963 8.193635 5.696962 6.428382 7.413572 2.160165 1.102123 4.501036 4.649731 4.247983 4.682848 5.875025 7.135617 3.834307 5.599553 6.407972 7.368978 8.252713 7.226250 7.883249 0.000000 2.784406 3.087268 10.150637 4.305065 10.733135 5.938539 6.420350 4.606029 8.227883 5.598885 9.828416 4.859086 4.122436 5.147025 4.820984 6.979852 5.569013 7.500853 3.890163 8.488122 4.621568 6.561607 6.754632 2.144760 1.105632 4.247636 5.479362 4.938971 4.937751 5.869597 7.660732 3.313211 5.562790 6.777526 7.345016 7.420602 6.637740 7.417694 1.778964 0.000000 3.339859 2.654063 10.466568 6.092557 10.839001 7.627058 6.433954 5.837672 8.139032 7.041726 10.008262 6.590350 4.594485 5.175606 5.704065 6.809028 6.813665 7.682185 5.413505 8.586048 6.231350 6.112030 7.786762 2.144375 1.099310 4.652603 5.570875 4.598364 5.850887 6.657257 7.976767 4.872070 5.168448 6.065199 6.890549 8.504999 7.440311 8.444269 1.808106 1.792504 0.000000 C13H16N6O6 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 0 0 336.1756999999998 AuxInfo=1/0/N:22,23,25,14,15,18,19,16,17,24,13,20,21,9,10,7,8,11,12,2,3,5,4,6,1/E:(1,2)(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)(21,22,23,24)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.2,15.2,20.1,21.1,22.1,23.1,24.1/rA:41OO1O1O1O1O1NNN2N2NNCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s1;s7s13;s8s13;s7s9;s8s10;s7;s8;s9s11s18;s10s12s19;s16;s17;s1s2;s24;s13;s14;s14;s15;s15;s18;s19;s22;s22;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3252252 0.1135113 0.0924046 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= 16653 NPrTT= 86478 LenC2= 13798 LenP2D= 42859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.61D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1282.40973275473 -1282.62834383877 -0.218611084036 -1282.82203881471 -0.193694975944 -1279.55194172132 3.270097093391 -1282.64193830358 -3.089996582258 -1283.08490251132 -0.442964207737 -1283.09157648496 -0.006673973646 -1283.10434359401 -0.012767109050 -1283.10523138331 -0.000887789303 -1283.10544925476 -0.000217871445 -1283.10553478559 -0.000085530826 -1283.10553495322 -0.000000167639 -1283.10553531734 -0.000000364113 -1283.10553292510 0.000002392240 -1283.10553558571 -0.000002660612 -1283.10553768100 -0.000002095292 -1283.10553794383 -0.000000262829 -1283.10553794546 -0.000000001629 -1283.10553794543 0.000000000029 -1283.10553794567 -0.000000000239 -1283.10553794568 -0.000000000011 -1283.10553795 21 1.277702408199e+03 -7.402957102809e+03 2.639566371260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.17D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 6.01D+02 8.90D+00. 123 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.19D+00 1.51D-01. 123 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.11D-03 3.97D-03. 103 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.26D-07 7.53D-05. 24 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.04D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 7.49D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 622 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.174 33.859 198.364 -10.811 -4.567 164.326 456.789 62.147 379.531 -54.649 -38.380 414.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6671.200S 2017-10-31T09:41:58.000+01:00 -18.85751 -18.81202 -18.80427 -18.79976 -18.79767 -18.79316 -14.21731 -14.21080 -14.11593 -14.10822 -14.03417 -14.02784 -10.08030 -10.02865 -10.01099 -10.00772 -10.00581 -10.00528 -10.00210 -9.99388 -9.99051 -9.98128 -9.94498 -9.93398 -9.93103 -1.11264 -1.10580 -1.05879 -0.99525 -0.98942 -0.98108 -0.95606 -0.94901 -0.87760 -0.86838 -0.78390 -0.77129 -0.76555 -0.72626 -0.72427 -0.70609 -0.70184 -0.66100 -0.64223 -0.62713 -0.57779 -0.56857 -0.55778 -0.55058 -0.54801 -0.52042 -0.51184 -0.49465 -0.48566 -0.47899 -0.47611 -0.47397 -0.46942 -0.46504 -0.46011 -0.45665 -0.44592 -0.43887 -0.43181 -0.42980 -0.42828 -0.42366 -0.41737 -0.41022 -0.40516 -0.40096 -0.39387 -0.38503 -0.38011 -0.37985 -0.37776 -0.36938 -0.35626 -0.31782 -0.29438 -0.28593 -0.27857 -0.26947 -0.26311 -0.26268 -0.25846 -0.25676 -0.25252 -0.25199 -0.24517 -0.23980 -0.23331 -0.13930 -0.13233 -0.09596 -0.06580 -0.05801 -0.01329 -0.00849 0.00233 0.02460 0.02880 0.03946 0.05115 0.05543 0.06044 0.06533 0.07125 0.07689 0.08232 0.08454 0.08758 0.08980 0.09373 0.10367 0.10643 0.11151 0.11761 0.12985 0.12998 0.13197 0.13821 0.14054 0.14412 0.14911 0.15069 0.15538 0.15610 0.16325 0.16518 0.17640 0.18418 0.19369 0.20449 0.21370 0.21778 0.22437 0.22700 0.23362 0.24032 0.24370 0.24767 0.26138 0.26826 0.27033 0.27601 0.28121 0.28555 0.28978 0.29470 0.30158 0.30521 0.30715 0.31625 0.32253 0.32671 0.32981 0.33935 0.35046 0.35516 0.36420 0.36887 0.37432 0.37693 0.38912 0.39375 0.40154 0.41998 0.43132 0.43756 0.44404 0.44992 0.46084 0.46699 0.48077 0.49530 0.50550 0.51212 0.52433 0.52859 0.53203 0.53495 0.54168 0.54467 0.54975 0.57022 0.58060 0.59227 0.60071 0.60896 0.61684 0.63584 0.64500 0.64712 0.65838 0.66464 0.67717 0.68393 0.68956 0.71535 0.71845 0.73746 0.74406 0.75783 0.76795 0.77710 0.78460 0.79776 0.80479 0.81133 0.81976 0.82975 0.83714 0.84710 0.85771 0.87210 0.87783 0.88643 0.89128 0.90297 0.91487 0.91569 0.94041 0.94501 0.97761 1.01332 1.01666 1.03868 1.03964 1.05846 1.06949 1.07383 1.08363 1.09605 1.12598 1.14799 1.16694 1.19275 1.21541 1.22287 1.25128 1.26288 1.28217 1.29429 1.31778 1.34282 1.35171 1.40078 1.42669 1.44871 1.46656 1.54904 1.55506 1.61388 1.70088 1.72928 1.73613 22.32652 22.36014 22.36459 22.39677 22.40437 22.42779 22.55246 22.56699 22.57473 22.59844 22.60641 22.60996 22.61558 31.32754 31.33316 31.40771 31.41755 31.50763 31.51344 41.44759 41.45362 41.46981 41.47763 41.54378 41.54984 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 40 41 O O O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282139 -0.236242 -0.230071 -0.235688 -0.175334 -0.179348 -0.149345 -0.155895 -0.027896 -0.033797 0.071960 0.072292 0.030467 -0.451211 -0.465759 0.258723 0.258723 -0.284927 -0.247428 0.063542 0.070155 -0.762787 -0.755828 0.312061 -0.753844 0.279535 0.246340 0.279919 0.258453 0.261870 0.314667 0.314076 0.266559 0.244535 0.276671 0.286559 0.234818 0.243493 0.252854 0.270933 0.258333 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 O O O O O O N N N N N N C C C C C C C C C C C C C -0.282139 -0.236242 -0.230071 -0.235688 -0.175334 -0.179348 -0.149345 -0.155895 -0.027896 -0.033797 0.071960 0.072292 0.310003 0.075048 0.054565 0.258723 0.258723 0.029739 0.066648 0.063542 0.070155 0.024979 0.009042 0.312061 0.028277 0.00000 -2.57147854e-01 3.06538624e+00 -1.77862756e+00 2.66173877e+02 3.38593578e+01 1.98363771e+02 -1.08110736e+01 -4.56708629e+00 1.64325933e+02 -8.4613 -4.2495 -0.0006 -0.0003 0.0001 0.6171 15.8993 20.2341 23.4519 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 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|A|A|A|A|A|A 15.7988 20.0426 23.4441 33.8358 41.2351 45.5443 51.1302 58.1532 72.6133 87.8175 91.1819 125.5708 133.3966 137.4352 148.3918 169.6242 174.9663 186.8342 199.3207 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