Gaussian 09 GINC-KIMIK2022 CBGUSER 000224429 EM64L-G09RevD.01 2-Dec-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 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,13,14,16,15,22,21,24,23,9,10,12,11,20,19,26,25,8,7,2,1,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:40O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s13;s14;s15;s16;s17;s18;s7;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30468.inp" -scrdir="/scratch/" chk=000224429.chk nprocshared=4 mem=7GB #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 000224429 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 16 16 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 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 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 (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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 19 20 25 39 26 40 25 26 11 19 33 12 20 34 10 11 13 12 14 15 16 17 27 18 28 18 29 17 30 31 32 21 22 23 35 24 36 25 37 26 38 1.2123 1.2123 1.3748 0.9974 1.3748 0.9974 1.208 1.208 1.4329 1.4066 1.028 1.4329 1.4066 1.028 1.418 1.4516 1.4301 1.4516 1.4301 1.3809 1.3809 1.3719 1.0899 1.3719 1.0899 1.4181 1.0968 1.4181 1.0968 1.0912 1.0912 1.502 1.502 1.3324 1.0997 1.3324 1.0997 1.4819 1.0966 1.4819 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 26 11 11 19 12 12 20 10 10 11 9 9 12 7 7 9 8 8 10 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 7 2 2 8 19 19 23 20 20 24 21 21 25 22 22 26 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 26 26 26 39 40 19 33 33 20 34 34 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 18 29 29 17 30 30 16 31 31 15 32 32 7 21 21 8 22 22 23 35 35 24 36 36 25 37 37 26 38 38 5 23 23 6 24 24 112.5827 112.5827 125.896 115.6344 118.4657 125.8958 115.6344 118.4658 118.2871 119.4682 122.2448 118.2871 119.4683 122.2446 117.5273 121.7423 120.7303 117.5274 121.742 120.7305 120.7795 119.5249 119.6956 120.7796 119.5246 119.6958 119.932 121.42 118.648 119.932 121.4198 118.6482 120.8027 120.8889 118.3084 120.8028 120.8891 118.3081 124.3577 122.6912 112.9408 124.3573 122.6895 112.9429 122.883 114.0195 123.0255 122.8849 114.0179 123.0252 120.7116 124.1007 115.1801 120.712 124.1008 115.1796 120.3998 109.2877 130.3096 120.3996 109.2873 130.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 19 19 33 33 11 11 33 33 20 20 34 34 12 12 34 34 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 7 7 2 2 8 8 19 19 35 35 20 20 36 36 21 21 37 37 22 22 38 38 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 24 25 25 26 26 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 23 6 24 9 15 9 15 1 21 1 21 10 16 10 16 2 22 2 22 12 14 12 14 7 15 7 15 17 27 17 27 8 16 8 16 18 28 18 28 18 29 18 29 17 30 17 30 16 31 16 31 15 32 15 32 14 32 14 32 13 31 13 31 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 3 5 3 5 4 6 4 6 1.1412 -179.4163 -1.1404 179.4167 178.7613 -1.3736 -0.5052 179.3599 0.3963 -178.4617 179.644 0.786 -178.7461 1.39 0.5139 -179.35 -0.3994 178.4595 -179.6404 -0.7815 179.9994 0.0066 -0.0085 179.9988 179.8064 -0.0601 -0.1856 179.9479 -0.0439 179.9047 179.948 -0.1034 -179.8033 0.062 0.1892 -179.9454 0.0444 -179.9036 -179.948 0.104 -179.7979 0.2128 0.0629 -179.9265 179.7961 -0.2151 -0.0635 179.9253 0.044 -179.9864 -179.9045 0.065 -0.0432 179.9874 179.9047 -0.0647 -0.011 179.9592 179.9787 -0.0511 0.0102 -179.9601 -179.9789 0.0508 105.7971 -71.1983 -75.3231 107.6815 -105.8536 71.1426 75.2657 -107.7381 -177.3879 1.5598 -0.6615 178.2862 177.3896 -1.5597 0.6623 -178.287 175.6461 -4.9844 -3.391 175.9784 -175.6766 4.9535 3.3621 -176.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 12510 LenP2D= 38988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.47D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00739 0.00974 0.01005 0.01146 0.01195 0.01256 0.01321 0.01424 0.01431 0.01546 0.01568 0.01604 0.01652 0.01685 0.01696 0.01709 0.01773 0.01926 0.01947 0.01956 0.01983 0.02013 0.02025 0.02025 0.02070 0.02091 0.02100 0.02105 0.02146 0.02166 0.02241 0.02263 0.02984 0.03046 0.04362 0.05887 0.13181 0.15094 0.15891 0.15961 0.15992 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16016 0.16034 0.16131 0.18931 0.21925 0.22002 0.22002 0.22013 0.22059 0.22122 0.22801 0.23489 0.23562 0.23957 0.24879 0.24944 0.24951 0.24999 0.25000 0.25000 0.25000 0.25000 0.25305 0.26154 0.32014 0.32168 0.33718 0.33806 0.33860 0.34035 0.34050 0.34061 0.34179 0.34351 0.34676 0.34679 0.34789 0.34827 0.35839 0.36792 0.37403 0.38813 0.39729 0.39942 0.40574 0.41861 0.42923 0.43079 0.43325 0.43438 0.44537 0.46671 0.47447 0.47958 0.48140 0.48829 0.49418 0.49526 0.50066 0.58952 0.59598 0.62131 0.82428 0.98894 1.00128 1.00913 RFO step: Lambda=-2.60864746D-07. 1 2 3 0.00118730 0.00000162 0.00000000 0.00000132 0.00000113 0.00000113 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 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 2.39949 2.39949 2.65326 1.88096 2.65326 1.88096 2.36806 2.36806 2.68220 2.64120 1.92869 2.68219 2.64120 1.92869 2.74169 2.74881 2.71024 2.74881 2.71024 2.65506 2.65505 2.63723 2.07106 2.63723 2.07106 2.68355 2.06085 2.68355 2.06085 2.06870 2.06870 2.82868 2.82868 2.57756 2.07316 2.57756 2.07316 2.80319 2.07118 2.80319 2.07118 1.90930 1.90930 2.24702 2.02885 2.00669 2.24702 2.02885 2.00669 2.06973 2.07456 2.13889 2.06973 2.07456 2.13889 2.05640 2.11889 2.10787 2.05640 2.11889 2.10787 2.10962 2.12496 2.04857 2.10961 2.12496 2.04857 2.08812 2.08549 2.10958 2.08812 2.08549 2.10958 2.11640 2.09273 2.07405 2.11640 2.09273 2.07405 2.17986 2.09470 2.00862 2.17985 2.09470 2.00863 2.19360 2.00286 2.08246 2.19362 2.00285 2.08246 2.10594 2.15236 2.02419 2.10594 2.15236 2.02418 2.14016 1.92377 2.21925 2.14016 1.92377 2.21925 0.00682 -3.13976 -0.00681 3.13976 3.07680 -0.07189 -0.02452 3.10997 -0.05492 3.08507 3.04683 -0.09637 -3.07676 0.07194 0.02458 -3.10991 0.05493 -3.08506 -3.04683 0.09636 3.14158 0.00278 -0.00281 3.14158 3.12270 -0.01184 -0.01599 3.13266 -0.00617 3.12566 3.13251 -0.01885 -3.12267 0.01187 0.01602 -3.13263 0.00619 -3.12562 -3.13250 0.01888 -3.12240 0.01972 0.01188 -3.12918 3.12239 -0.01974 -0.01189 3.12917 0.00643 -3.14041 -3.12582 0.01053 -0.00642 3.14042 3.12581 -0.01054 -0.00272 3.13368 3.13833 -0.00845 0.00271 -3.13369 -3.13834 0.00844 2.53103 -0.51018 -0.60904 2.63294 -2.53109 0.51012 0.60898 -2.63299 -3.08398 0.01563 -0.04695 3.05266 3.08399 -0.01562 0.04695 -3.05265 3.14002 -0.00684 0.03745 -3.10941 -3.14002 0.00684 -0.03745 3.10941 -0.00005 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00009 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -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 0.00005 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00003 0.00002 -0.00003 0.00002 0.00006 0.00000 0.00006 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00006 -0.00003 0.00023 -0.00015 -0.00007 0.00023 -0.00015 -0.00007 -0.00001 0.00010 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0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00017 0.00002 -0.00019 0.00017 0.00002 -0.00020 0.00016 -0.00006 -0.00009 0.00015 -0.00005 -0.00009 -0.00015 0.00036 -0.00020 -0.00015 0.00035 -0.00020 -0.00016 -0.00009 0.00024 -0.00016 -0.00009 0.00024 0.00027 -0.00018 -0.00028 0.00019 -0.00179 -0.00220 -0.00225 -0.00266 -0.00004 0.00086 0.00042 0.00131 0.00178 0.00219 0.00224 0.00265 0.00003 -0.00086 -0.00042 -0.00132 0.00000 0.00026 -0.00025 0.00000 -0.00091 -0.00050 -0.00064 -0.00024 -0.00014 -0.00086 -0.00040 -0.00113 0.00090 0.00049 0.00064 0.00023 0.00013 0.00086 0.00040 0.00113 0.00077 0.00054 0.00035 0.00012 -0.00077 -0.00054 -0.00034 -0.00012 0.00030 0.00011 0.00100 0.00081 -0.00030 -0.00011 -0.00099 -0.00081 0.00006 -0.00013 0.00029 0.00010 -0.00006 0.00013 -0.00029 -0.00010 0.00104 0.00097 0.00019 0.00012 -0.00102 -0.00095 -0.00017 -0.00010 0.00005 0.00024 0.00013 0.00032 -0.00005 -0.00024 -0.00013 -0.00032 -0.00024 -0.00072 -0.00043 -0.00091 0.00023 0.00073 0.00042 0.00092 2.39944 2.39944 2.65341 1.88098 2.65341 1.88098 2.36797 2.36797 2.68212 2.64122 1.92874 2.68212 2.64122 1.92874 2.74163 2.74878 2.71019 2.74878 2.71019 2.65513 2.65513 2.63724 2.07104 2.63724 2.07104 2.68351 2.06085 2.68351 2.06085 2.06869 2.06869 2.82834 2.82834 2.57756 2.07319 2.57756 2.07319 2.80319 2.07119 2.80319 2.07119 1.90918 1.90918 2.24712 2.02896 2.00649 2.24712 2.02896 2.00649 2.06977 2.07458 2.13883 2.06977 2.07458 2.13883 2.05642 2.11893 2.10781 2.05642 2.11894 2.10781 2.10960 2.12497 2.04857 2.10960 2.12497 2.04858 2.08812 2.08549 2.10958 2.08812 2.08549 2.10958 2.11641 2.09270 2.07406 2.11641 2.09270 2.07406 2.18003 2.09473 2.00843 2.18003 2.09472 2.00843 2.19376 2.00280 2.08237 2.19376 2.00280 2.08237 2.10579 2.15271 2.02398 2.10579 2.15271 2.02398 2.14000 1.92368 2.21949 2.14000 1.92368 2.21949 0.00708 -3.13994 -0.00709 3.13995 3.07501 -0.07409 -0.02677 3.10732 -0.05496 3.08592 3.04724 -0.09506 -3.07497 0.07413 0.02681 -3.10727 0.05496 -3.08593 -3.04725 0.09505 3.14158 0.00304 -0.00306 3.14158 3.12179 -0.01234 -0.01663 3.13242 -0.00631 3.12479 3.13211 -0.01998 -3.12177 0.01236 0.01666 -3.13240 0.00632 -3.12476 -3.13210 0.02000 -3.12164 0.02026 0.01223 -3.12906 3.12163 -0.02028 -0.01223 3.12905 0.00673 -3.14030 -3.12482 0.01134 -0.00672 3.14030 3.12481 -0.01135 -0.00266 3.13355 3.13862 -0.00835 0.00266 -3.13356 -3.13862 0.00834 2.53207 -0.50921 -0.60885 2.63306 -2.53211 0.50917 0.60881 -2.63309 -3.08393 0.01587 -0.04683 3.05297 3.08394 -0.01586 0.04683 -3.05298 3.13978 -0.00756 0.03702 -3.11031 -3.13979 0.00756 -0.03703 3.11032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000024 0.005221 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.632238e-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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 24 24 19 20 25 39 26 40 25 26 11 19 33 12 20 34 10 11 13 12 14 15 16 17 27 18 28 18 29 17 30 31 32 21 22 23 35 24 36 25 37 26 38 1.2698 1.2698 1.404 0.9954 1.404 0.9954 1.2531 1.2531 1.4194 1.3977 1.0206 1.4194 1.3977 1.0206 1.4508 1.4546 1.4342 1.4546 1.4342 1.405 1.405 1.3956 1.096 1.3956 1.096 1.4201 1.0906 1.4201 1.0906 1.0947 1.0947 1.4969 1.4969 1.364 1.0971 1.364 1.0971 1.4834 1.096 1.4834 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 26 11 11 19 12 12 20 10 10 11 9 9 12 7 7 9 8 8 10 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 7 2 2 8 19 19 23 20 20 24 21 21 25 22 22 26 3 3 5 4 4 6 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 26 26 26 39 40 19 33 33 20 34 34 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 18 29 29 17 30 30 16 31 31 15 32 32 7 21 21 8 22 22 23 35 35 24 36 36 25 37 37 26 38 38 5 23 23 6 24 24 109.3949 109.3949 128.745 116.2444 114.9748 128.7448 116.2443 114.9751 118.587 118.8635 122.5492 118.5871 118.8636 122.5492 117.8232 121.4035 120.772 117.8232 121.4035 120.772 120.872 121.7513 117.3744 120.872 121.7513 117.3744 119.6402 119.4899 120.8698 119.6402 119.4899 120.8699 121.2607 119.9045 118.8342 121.2607 119.9045 118.8342 124.8968 120.0175 115.0856 124.8965 120.0175 115.086 125.6841 114.7554 119.3162 125.6849 114.7548 119.316 120.6614 123.3209 115.9773 120.6614 123.3212 115.977 122.622 110.2237 127.1536 122.622 110.2237 127.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 19 19 33 33 11 11 33 33 20 20 34 34 12 12 34 34 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 7 7 2 2 8 8 19 19 35 35 20 20 36 36 21 21 37 37 22 22 38 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 25 25 26 26 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 23 6 24 9 15 9 15 1 21 1 21 10 16 10 16 2 22 2 22 12 14 12 14 7 15 7 15 17 27 17 27 8 16 8 16 18 28 18 28 18 29 18 29 17 30 17 30 16 31 16 31 15 32 15 32 14 32 14 32 13 31 13 31 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 3 5 3 5 4 6 4 0.3906 -179.895 -0.3904 179.895 176.2876 -4.1192 -1.4049 178.1883 -3.1466 176.7614 174.5703 -5.5217 -176.2851 4.1219 1.4081 -178.1849 3.1471 -176.7612 -174.5705 5.5213 179.9993 0.1593 -0.161 179.999 178.9175 -0.6784 -0.916 179.4881 -0.3537 179.0868 179.4794 -1.0801 -178.9157 0.68 0.9181 -179.4862 0.3544 -179.085 -179.479 1.0816 -178.9005 1.13 0.6808 -179.2887 178.8999 -1.1308 -0.6812 179.2881 0.3682 -179.9322 -179.0961 0.6035 -0.3677 179.9327 179.0955 -0.6041 -0.156 179.5468 179.8131 -0.4842 0.1553 -179.5474 -179.8135 0.4837 145.0176 -29.2309 -34.8953 150.8562 -145.021 29.2278 34.8921 -150.8591 -176.6992 0.8953 -2.6902 174.9043 176.6996 -0.8949 2.6903 -174.9042 179.91 -0.3917 2.1459 -178.1559 -179.9099 0.3917 -2.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 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0.000000 10.193064 2.398870 12.842439 3.647275 13.653537 2.940990 8.643436 2.442973 6.222796 4.868392 7.354303 3.819689 6.633762 4.953823 7.379502 4.502403 5.912750 6.288798 9.892729 1.496872 11.078980 0.000000 3.606072 10.157453 2.368908 13.384487 2.452772 13.984920 2.975386 8.851499 5.121888 6.535708 4.356283 7.498227 4.884497 7.156368 5.274417 7.309856 6.094815 6.624768 2.546176 10.007422 1.363984 11.287530 0.000000 10.157482 3.606089 13.384475 2.368908 13.984900 2.452773 8.851508 2.975393 6.535720 5.121905 7.498240 4.356293 7.156376 4.884527 7.309877 5.274420 6.624773 6.094845 10.007435 2.546184 11.287532 1.363984 11.653061 0.000000 4.820501 11.405730 1.404046 14.830212 1.253126 15.400458 4.433780 10.232004 6.533382 7.963320 5.826672 8.854426 6.142643 8.630770 6.739488 8.543016 7.249123 8.101536 3.894323 11.340904 2.474776 12.660751 1.483384 13.066894 0.000000 11.405774 4.820510 14.830213 1.404046 15.400450 1.253125 10.232023 4.433790 7.963340 6.533407 8.854450 5.826684 8.630781 6.142685 8.543052 6.739490 8.101541 7.249169 11.340929 3.894327 12.660765 2.474776 13.066906 1.483385 14.494647 0.000000 4.942246 6.317992 5.326724 10.224810 6.174548 10.565672 2.590916 5.352950 2.216376 3.493126 2.809058 3.933805 1.095955 4.694238 4.205307 3.425480 2.134298 4.964292 3.843635 6.326373 4.227510 7.717627 4.000122 8.243641 5.162279 9.719048 0.000000 6.318003 4.942234 10.224790 5.326801 10.565664 6.174598 5.352951 2.590917 3.493126 2.216376 3.933805 2.809057 4.694238 1.095955 3.425480 4.205306 4.964291 2.134298 6.326376 3.843633 7.717628 4.227526 8.243631 4.000167 9.719035 5.162336 5.667765 0.000000 2.154087 8.385272 7.455761 9.377799 7.107354 10.481168 2.694286 6.222369 3.471402 3.959008 2.161448 5.413307 4.690815 3.441420 1.090555 6.232121 5.917297 2.189780 2.714096 7.618421 4.193229 8.394091 5.147214 8.250769 6.551418 9.423303 4.908438 4.317515 0.000000 8.385283 2.154081 9.377755 7.455759 10.481125 7.107339 6.222370 2.694284 3.959008 3.471402 5.413308 2.161448 3.441420 4.690815 6.232121 1.090555 2.189780 5.917297 7.618423 2.714092 8.394081 4.193219 8.250748 5.147212 9.423265 6.551411 4.317515 4.908436 7.303685 0.000000 7.282260 4.657272 7.118312 9.624382 8.326540 9.529191 4.930007 4.630396 3.452516 3.946264 4.691116 3.426029 2.160856 5.380177 5.923063 2.171281 1.094708 6.195131 6.254360 5.104716 6.655913 6.596285 6.280599 7.408858 7.268979 8.868445 2.445400 6.043359 6.842789 2.507697 0.000000 4.657281 7.282248 9.624374 7.118386 9.529200 8.326596 4.630398 4.930007 3.946264 3.452515 3.426029 4.691116 5.380177 2.160856 2.171282 5.923062 6.195131 1.094708 5.104720 6.254358 6.596292 6.655928 7.408855 6.280636 8.868446 7.269036 6.043360 2.445401 2.507697 6.842788 7.271918 0.000000 3.222896 7.722301 4.544679 10.860253 4.894549 11.466490 1.020621 6.324831 2.576599 4.019156 2.082645 4.970558 2.451061 4.786180 3.353331 4.883843 3.796590 4.523666 2.049319 7.501669 2.502884 8.766270 2.608986 9.101105 3.989686 10.529476 1.820049 5.872752 3.701763 5.891425 4.258527 5.481365 0.000000 7.722308 3.222897 10.860248 4.544680 11.466471 4.894574 6.324830 1.020621 4.019154 2.576598 4.970556 2.082643 4.786177 2.451063 4.883842 3.353329 4.523663 3.796590 7.501669 2.049322 8.766265 2.502895 9.101104 2.608985 10.529466 3.989699 5.872749 1.820056 5.891423 3.701760 5.481362 4.258528 6.593937 0.000000 2.646768 11.157570 4.039194 13.555812 2.639581 14.489500 3.360695 9.551263 5.798329 7.116717 4.671960 8.288090 5.932814 7.429183 5.182215 8.349682 7.267293 6.598479 2.195335 10.822708 1.097070 11.974311 2.128230 12.107162 2.677245 13.457182 5.203507 8.497127 4.704313 9.367879 7.622086 7.180534 3.502060 9.627629 0.000000 11.157593 2.646746 13.555808 4.039189 14.489488 2.639576 9.551276 3.360703 7.116724 5.798337 8.288102 4.671962 7.429182 5.932827 8.349698 5.182207 6.598471 7.267309 10.822723 2.195328 11.974321 1.097070 12.107169 2.128228 13.457177 2.677240 8.497124 5.203520 9.367897 4.704297 7.180520 7.622104 9.627644 3.502086 12.900845 0.000000 4.004346 9.375011 2.471618 12.899437 3.366812 13.341920 2.812588 8.187761 4.584320 5.973380 4.038830 6.829095 4.224898 6.705980 5.085925 6.567715 5.353306 6.334387 2.855061 9.285915 2.168908 10.597772 1.096023 11.060773 2.196808 12.484657 3.362725 7.771647 5.145854 7.472409 5.512199 7.190320 2.270446 8.498834 3.124916 11.362040 0.000000 9.375041 4.004385 12.899421 2.471611 13.341895 3.366810 8.187766 2.812597 5.973397 4.584344 6.829108 4.038848 6.705998 4.224935 6.567735 5.085942 6.334406 5.353339 9.285925 2.855082 10.597769 2.168912 11.060768 1.096023 12.484640 2.196805 7.771668 3.362787 7.472427 5.145868 7.190340 5.512239 8.498829 2.270423 11.362027 3.124917 10.549408 0.000000 6.742902 12.306978 0.995359 16.263964 2.412960 16.628974 6.109298 11.429326 7.915854 9.329492 7.434620 10.033844 7.274128 10.144451 8.455980 9.513192 8.158191 9.758542 5.772378 12.412178 4.418709 13.801987 3.237796 14.354844 1.972374 15.805229 6.242581 11.213361 8.363770 10.264842 7.947592 10.579400 5.493286 11.841110 4.628084 14.506717 3.458946 13.868260 0.000000 12.307037 6.742917 16.263971 0.995359 16.628972 2.412961 11.429350 6.109309 9.329520 7.915887 10.033878 7.434637 10.144470 7.274185 9.513242 8.455987 9.758552 8.158255 12.412212 5.772385 13.802007 4.418709 14.354862 3.237796 15.805235 1.972374 11.213382 6.242658 10.264894 8.363766 10.579405 7.947673 11.841119 5.493293 14.506727 4.628080 13.868282 3.458940 17.242286 0.000000 0.5245506 0.0609221 0.0551358 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= 253 253 254 255 257 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 12621 LenP2D= 39247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 253 254 256 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1253.05310954391 -1253.18573265403 -0.132623110122 -1253.29334149448 -0.107608840450 -1252.31436890383 0.978972590656 -1253.53997504410 -1.225606140276 -1253.58896964516 -0.048994601058 -1253.60813099613 -0.019161350962 -1253.61240052568 -0.004269529553 -1253.61256435472 -0.000163829041 -1253.61258902222 -0.000024667499 -1253.61258334655 0.000005675670 -1253.61258331114 0.000000035403 -1253.61258379580 -0.000000484657 -1253.61258388669 -0.000000090888 -1253.61258393398 -0.000000047286 -1253.61258393598 -0.000000002007 -1253.61258393605 -0.000000000064 -1253.61258393607 -0.000000000019 -1253.61258394 18 1.249113130411e+03 -6.958947214351e+03 2.441682315776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03868401e-04 -4.41802989e-04 2.93946918e-04 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 8 8 8 8 8 8 7 7 6 6 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 1 0.001244035 -0.072033017 0.019835507 -0.001241582 0.072030379 -0.019855452 0.006596649 0.000848905 -0.032196293 -0.006576306 -0.000882261 0.032200773 0.026172181 0.019056758 0.065020174 -0.026213153 -0.018989622 -0.065023467 -0.007615029 -0.001441756 -0.001938100 0.007614282 0.001435770 0.001938204 0.015862892 0.000792582 0.002231723 -0.015859623 -0.000796049 -0.002230618 0.012768032 0.018407074 -0.002423074 -0.012771706 -0.018403519 0.002425978 0.013582682 -0.011634296 0.004614897 -0.013583812 0.011636090 -0.004613979 0.000508186 -0.023373413 0.005413976 -0.000509160 0.023374694 -0.005414478 -0.007500902 0.011081376 -0.003835085 0.007504957 -0.011082296 0.003834938 -0.004170256 0.072500684 -0.020230403 0.004159412 -0.072496900 0.020248410 -0.016514143 -0.007092341 0.024996737 0.016509449 0.007107190 -0.025004170 0.013565065 0.009091151 -0.018523568 -0.013557066 -0.009103353 0.018524987 -0.022568564 -0.015714763 -0.040980254 0.022594151 0.015674086 0.040981603 0.002110685 0.005341239 -0.000835791 -0.002111007 -0.005342194 0.000834472 -0.002184457 0.005656749 -0.001803870 0.002184798 -0.005656368 0.001804059 0.001361401 0.002045800 -0.000251662 -0.001361768 -0.002045758 0.000251903 0.004414954 -0.007898163 0.002344632 -0.004414457 0.007898692 -0.002347218 0.005360364 0.000760808 -0.002990455 -0.005358422 -0.000757937 0.002994592 -0.001300959 -0.000881750 0.002202391 0.001300964 0.000881857 -0.002200889 -0.003753452 -0.001478481 0.003739791 0.003750684 0.001482353 -0.003740921 0.072500684 0.019916424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1253.64322411765 -1253.64348313891 -0.000259021251 -1253.64348284400 0.000000294904 -1253.64357549448 -0.000092650480 -1253.64356464149 0.000010852987 -1253.64357627817 -0.000011636675 -1253.64357662928 -0.000000351111 -1253.64357670737 -0.000000078092 -1253.64357671130 -0.000000003932 -1253.64357671169 -0.000000000390 -1253.64357671186 -0.000000000169 -1253.64357671 11 1.247874806418e+03 -6.947374261338e+03 2.436367513662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 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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 40 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|40 H 1S|2S 1.13254 0.85915 0.97615 0.86651 1.31682 1.03177 1.01972 0.43878 0.24512 0.35206 1.13254 0.85915 0.97615 0.86651 1.31682 1.03177 1.01972 0.43879 0.24513 0.35205 1.13238 0.85936 0.95522 0.89222 1.11943 1.17411 1.14697 0.33881 0.42085 0.38680 1.13238 0.85936 0.95522 0.89222 1.11943 1.17412 1.14696 0.33880 0.42086 0.38680 1.13255 0.85914 0.97960 0.85133 1.14454 1.10992 1.11511 0.30212 0.39840 0.33655 1.13255 0.85914 0.97960 0.85133 1.14454 1.10991 1.11511 0.30212 0.39840 0.33656 1.15913 0.83110 0.82311 0.75255 0.97604 1.01960 1.12649 0.12879 0.21242 0.42830 1.15913 0.83110 0.82311 0.75255 0.97604 1.01960 1.12648 0.12878 0.21243 0.42829 1.17430 0.81379 0.74581 0.50381 0.90398 0.90156 0.81080 -0.20778 -0.06962 0.18725 1.17430 0.81379 0.74581 0.50381 0.90398 0.90156 0.81080 -0.20777 -0.06962 0.18726 1.17436 0.81393 0.76090 0.34038 0.80767 0.93869 0.82837 -0.09846 -0.06033 0.17122 1.17436 0.81393 0.76090 0.34038 0.80767 0.93869 0.82837 -0.09847 -0.06033 0.17123 1.17432 0.81404 0.74642 0.54724 0.92553 0.90041 0.80313 0.17095 0.05629 0.24660 1.17432 0.81404 0.74642 0.54724 0.92553 0.90041 0.80313 0.17095 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0.28613 0.50427 0.18181 0.50427 0.18181 0.51517 0.24983 0.51517 0.24983 0.49721 0.17657 0.49721 0.17657 0.50257 0.21265 0.50257 0.21265 0.50922 0.23023 0.50922 0.23023 0.47176 0.14178 0.47176 0.14178 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 O O O O O O N N C C 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 H -0.238626 -0.238628 -0.426152 -0.426153 -0.229266 -0.229265 -0.457518 -0.457519 0.236092 0.236090 0.323274 0.323275 -0.384919 -0.384921 -0.381714 -0.381714 -0.274084 -0.274082 0.190148 0.190150 -0.255077 -0.255074 -0.278921 -0.278918 0.177353 0.177352 0.192469 0.192471 0.313918 0.313919 0.235006 0.235006 0.326225 0.326224 0.284783 0.284783 0.260551 0.260547 0.386457 0.386457 0.00000 -1.44398939e-05 1.60063057e-05 5.98333835e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0002 0.0002 -162.2585 -151.4629 -158.5648 36.4916 -31.0824 2.4887 -4.8298 5.9658 -1.1360 36.4916 -31.0824 2.4887 0.0017 0.0031 0.0149 0.0007 0.0006 0.0080 0.0022 -0.0008 0.0038 -0.0026 -20352.6650 -1884.4211 -826.3522 1601.9925 -2705.0583 260.0634 456.4633 -434.0920 488.7078 -3445.1805 -3487.0846 -497.1349 -25.9821 -308.3551 49.3633 0 -1253.6435767 9.052E-9 3.76E-5 -3.5908018,4.4354122,-0.8446105,27.1305936,-23.109032,1.8503233 C01 [X(C18H14N2O6)] -0.0000144 0.000016 0.0000598 @ 0.000030882 0.000051702 0.000000589 -0.000031484 -0.000051927 -0.000000197 -0.000007192 0.000039387 -0.000027516 0.000007205 -0.000039455 0.000027426 -0.000048090 0.000066500 -0.000068847 0.000047897 -0.000066560 0.000068591 -0.000020328 -0.000012129 0.000004453 0.000019744 0.000011715 -0.000004285 -0.000020471 0.000012382 0.000031561 0.000020394 -0.000012179 -0.000031572 0.000018589 0.000056807 0.000008508 -0.000018088 -0.000056811 -0.000008624 0.000008371 -0.000025557 -0.000024747 -0.000008481 0.000025452 0.000024743 -0.000043827 -0.000041523 -0.000021874 0.000043927 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AuxInfo=1/0/N:17,18,13,14,16,15,22,21,24,23,9,10,12,11,20,19,26,25,8,7,2,1,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:40O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s13;s14;s15;s16;s17;s18;s7;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000224429 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:17,18,13,14,16,15,22,21,24,23,9,10,12,11,20,19,26,25,8,7,2,1,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:40O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s13;s14;s15;s16;s17;s18;s7;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10726.inp" -scrdir="/scratch/" chk=000224429-Freq.chk nprocshared=4 mem=7GB #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 000224429 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 16 16 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 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 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 (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| 0.000129 0.000042 0.032741 0.013420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.924378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.4883150265 288 680 288 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 40 40 40 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 0 340.2023999999997 AuxInfo=1/0/N:17,18,13,14,16,15,22,21,24,23,9,10,12,11,20,19,26,25,8,7,2,1,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:40O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s13;s14;s15;s16;s17;s18;s7;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.826602 0.000000 5.939144 11.395879 0.000000 11.395932 5.939163 15.287848 0.000000 5.158779 12.464526 2.332098 15.656221 0.000000 12.464573 5.158772 15.656229 2.332099 16.352180 0.000000 2.365660 7.873359 5.165773 10.463233 5.220324 11.213852 0.000000 7.873369 2.365657 10.463213 5.165784 11.213828 5.220335 6.213718 0.000000 4.443444 5.439606 6.942230 8.349674 7.463257 8.890960 2.461247 3.781518 0.000000 5.439615 4.443435 8.349648 6.942262 8.890939 7.463282 3.781518 2.461247 1.450840 0.000000 3.013693 6.819274 6.467876 9.073573 6.637274 9.846195 1.419357 4.959276 1.454605 2.498086 0.000000 6.819285 3.013685 9.073544 6.467893 9.846167 6.637284 4.959276 1.419356 2.498087 1.454606 3.822001 0.000000 5.198322 5.332327 6.336321 9.158887 7.150466 9.473265 2.889153 4.258302 1.434197 2.484101 2.533305 2.839264 0.000000 5.332337 5.198311 9.158868 6.336376 9.473255 7.150507 4.258303 2.889154 2.484100 1.434196 2.839263 2.533305 3.788194 0.000000 2.895421 7.297552 7.505074 8.595933 7.431923 9.582305 2.463083 5.157044 2.486183 2.868465 1.404995 4.322796 3.809316 2.453783 0.000000 7.297564 2.895411 8.595889 7.505082 9.582266 7.431919 5.157045 2.463081 2.868467 2.486184 4.322797 1.404995 2.453784 3.809316 5.168508 0.000000 6.582894 4.252556 7.261786 8.789933 8.294042 8.834195 4.284531 3.753075 2.461414 2.851588 3.804918 2.442148 1.395563 4.285469 4.947500 1.420076 0.000000 4.252566 6.582882 8.789921 7.261845 8.834197 8.294089 3.753076 4.284531 2.851587 2.461413 2.442148 3.804917 4.285470 1.395562 1.420075 4.947500 5.125942 0.000000 1.269756 9.241398 4.912980 11.465462 4.436464 12.359200 1.397663 7.489089 3.805375 5.030542 2.539913 6.291857 4.270787 5.260263 3.029262 6.550961 5.665320 4.447085 0.000000 9.241407 1.269757 11.465433 4.912989 12.359169 4.436462 7.489087 1.397663 5.030541 3.805374 6.291855 2.539911 5.260260 4.270785 6.550958 3.029258 4.447082 5.665318 8.801676 0.000000 2.398871 10.193046 3.647276 12.842454 2.940989 13.653559 2.442969 8.643431 4.868385 6.222792 3.819688 7.354297 4.953811 6.633763 4.502409 7.379493 6.288786 5.912754 1.496874 9.892722 0.000000 10.193064 2.398870 12.842439 3.647276 13.653537 2.940990 8.643436 2.442973 6.222796 4.868392 7.354303 3.819689 6.633763 4.953823 7.379502 4.502403 5.912750 6.288798 9.892730 1.496872 11.078980 0.000000 3.606072 10.157453 2.368908 13.384488 2.452772 13.984921 2.975387 8.851500 5.121888 6.535708 4.356284 7.498227 4.884497 7.156368 5.274418 7.309857 6.094816 6.624769 2.546176 10.007423 1.363984 11.287530 0.000000 10.157482 3.606088 13.384474 2.368909 13.984900 2.452773 8.851507 2.975393 6.535720 5.121905 7.498240 4.356292 7.156376 4.884527 7.309877 5.274420 6.624773 6.094845 10.007435 2.546183 11.287532 1.363984 11.653061 0.000000 4.820501 11.405730 1.404045 14.830213 1.253126 15.400458 4.433780 10.232004 6.533382 7.963320 5.826672 8.854426 6.142643 8.630770 6.739488 8.543016 7.249123 8.101537 3.894323 11.340904 2.474776 12.660751 1.483384 13.066894 0.000000 11.405774 4.820510 14.830212 1.404046 15.400450 1.253126 10.232023 4.433790 7.963340 6.533407 8.854450 5.826684 8.630782 6.142686 8.543052 6.739490 8.101541 7.249168 11.340929 3.894327 12.660765 2.474776 13.066907 1.483385 14.494648 0.000000 4.942246 6.317992 5.326724 10.224811 6.174548 10.565672 2.590916 5.352950 2.216376 3.493126 2.809059 3.933805 1.095955 4.694238 4.205307 3.425480 2.134298 4.964292 3.843635 6.326373 4.227510 7.717627 4.000122 8.243641 5.162279 9.719048 0.000000 6.318003 4.942235 10.224789 5.326801 10.565664 6.174598 5.352951 2.590917 3.493126 2.216376 3.933805 2.809057 4.694238 1.095956 3.425480 4.205307 4.964292 2.134298 6.326376 3.843633 7.717628 4.227526 8.243632 4.000167 9.719035 5.162336 5.667766 0.000000 2.154087 8.385272 7.455760 9.377800 7.107354 10.481168 2.694286 6.222370 3.471402 3.959008 2.161448 5.413307 4.690815 3.441420 1.090555 6.232122 5.917298 2.189781 2.714097 7.618421 4.193229 8.394091 5.147215 8.250769 6.551418 9.423303 4.908439 4.317515 0.000000 8.385284 2.154081 9.377754 7.455760 10.481125 7.107340 6.222370 2.694284 3.959009 3.471403 5.413308 2.161448 3.441420 4.690815 6.232121 1.090555 2.189780 5.917297 7.618423 2.714093 8.394081 4.193219 8.250748 5.147212 9.423265 6.551411 4.317515 4.908437 7.303686 0.000000 7.282259 4.657272 7.118311 9.624383 8.326539 9.529191 4.930007 4.630396 3.452516 3.946264 4.691116 3.426029 2.160856 5.380176 5.923062 2.171281 1.094707 6.195131 6.254359 5.104716 6.655912 6.596285 6.280599 7.408857 7.268979 8.868446 2.445400 6.043359 6.842789 2.507698 0.000000 4.657281 7.282248 9.624374 7.118387 9.529199 8.326597 4.630397 4.930007 3.946264 3.452515 3.426028 4.691115 5.380177 2.160856 2.171281 5.923062 6.195131 1.094707 5.104720 6.254358 6.596292 6.655928 7.408855 6.280636 8.868445 7.269036 6.043360 2.445400 2.507697 6.842789 7.271918 0.000000 3.222897 7.722301 4.544679 10.860253 4.894549 11.466489 1.020622 6.324831 2.576599 4.019156 2.082645 4.970558 2.451061 4.786179 3.353331 4.883842 3.796589 4.523666 2.049320 7.501669 2.502884 8.766269 2.608987 9.101104 3.989687 10.529475 1.820049 5.872751 3.701763 5.891424 4.258526 5.481364 0.000000 7.722308 3.222898 10.860247 4.544681 11.466471 4.894574 6.324829 1.020621 4.019154 2.576598 4.970556 2.082642 4.786177 2.451063 4.883841 3.353329 4.523663 3.796590 7.501669 2.049322 8.766265 2.502896 9.101104 2.608986 10.529466 3.989699 5.872748 1.820056 5.891423 3.701760 5.481362 4.258528 6.593936 0.000000 2.646768 11.157570 4.039193 13.555813 2.639581 14.489500 3.360696 9.551263 5.798329 7.116717 4.671960 8.288090 5.932814 7.429183 5.182216 8.349683 7.267293 6.598480 2.195335 10.822709 1.097069 11.974312 2.128230 12.107162 2.677245 13.457182 5.203507 8.497127 4.704313 9.367880 7.622086 7.180533 3.502061 9.627629 0.000000 11.157594 2.646746 13.555808 4.039190 14.489488 2.639576 9.551276 3.360704 7.116724 5.798338 8.288102 4.671961 7.429182 5.932828 8.349698 5.182207 6.598471 7.267309 10.822724 2.195327 11.974321 1.097070 12.107170 2.128228 13.457177 2.677241 8.497124 5.203520 9.367897 4.704297 7.180520 7.622105 9.627644 3.502087 12.900846 0.000000 4.004346 9.375011 2.471617 12.899438 3.366812 13.341920 2.812589 8.187761 4.584320 5.973380 4.038830 6.829095 4.224898 6.705980 5.085926 6.567716 5.353307 6.334387 2.855061 9.285916 2.168908 10.597772 1.096023 11.060773 2.196808 12.484657 3.362726 7.771647 5.145854 7.472409 5.512199 7.190320 2.270447 8.498834 3.124916 11.362040 0.000000 9.375041 4.004385 12.899421 2.471612 13.341895 3.366810 8.187766 2.812598 5.973398 4.584344 6.829108 4.038848 6.705998 4.224936 6.567735 5.085943 6.334406 5.353339 9.285926 2.855082 10.597769 2.168912 11.060769 1.096023 12.484640 2.196805 7.771668 3.362787 7.472427 5.145868 7.190340 5.512239 8.498828 2.270424 11.362027 3.124917 10.549408 0.000000 6.742902 12.306978 0.995359 16.263964 2.412960 16.628974 6.109298 11.429326 7.915853 9.329492 7.434619 10.033845 7.274128 10.144451 8.455981 9.513192 8.158191 9.758542 5.772377 12.412178 4.418709 13.801987 3.237796 14.354843 1.972373 15.805229 6.242580 11.213361 8.363770 10.264842 7.947591 10.579399 5.493286 11.841110 4.628084 14.506717 3.458946 13.868260 0.000000 12.307038 6.742917 16.263971 0.995358 16.628972 2.412962 11.429351 6.109310 9.329520 7.915887 10.033878 7.434636 10.144470 7.274186 9.513242 8.455987 9.758553 8.158256 12.412213 5.772385 13.802008 4.418710 14.354863 3.237797 15.805236 1.972374 11.213383 6.242659 10.264895 8.363766 10.579406 7.947674 11.841119 5.493294 14.506727 4.628081 13.868282 3.458940 17.242287 0.000000 C18H14N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:17,18,13,14,16,15,22,21,24,23,9,10,12,11,20,19,26,25,8,7,2,1,4,6,3,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,24.1,26.1/rA:40O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s3s5s23;s4s6s24;s13;s14;s15;s16;s17;s18;s7;s8;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5245506 0.0609221 0.0551358 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= 17020 NPrTT= 88998 LenC2= 12621 LenP2D= 39247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.63D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 253 254 254 255 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1253.07870308262 -1253.14552078180 -0.066817699188 -1253.17504073978 -0.029519957971 -1252.19239376087 0.982646978905 -1253.58292521970 -1.390531458830 -1253.58822314268 -0.005297922975 -1253.63759833492 -0.049375192243 -1253.64323654386 -0.005638208938 -1253.64361615888 -0.000379615027 -1253.64366434352 -0.000048184635 -1253.64358853633 0.000075807194 -1253.64358565194 0.000002884389 -1253.64358916534 -0.000003513404 -1253.64358916639 -0.000000001046 -1253.64358923393 -0.000000067548 -1253.64358924263 -0.000000008693 -1253.64358924310 -0.000000000476 -1253.64358924325 -0.000000000150 -1253.64358924331 -0.000000000055 -1253.64358924 19 1.247874815779e+03 -6.947374230279e+03 2.436367510230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047352. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.67D+03 3.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.57D+02 5.41D+00. 120 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.18D+00 1.07D-01. 120 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.77D-04 2.70D-03. 104 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.56D-07 5.30D-05. 23 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.17D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.01D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.688 10.937 272.260 -13.046 3.131 106.217 809.565 1.395 676.645 -47.839 15.605 184.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4121.399S Sat Dec 2 11:00:41 2017 -18.82910 -18.82910 -18.78370 -18.78370 -18.76549 -18.76549 -14.07028 -14.07027 -10.05839 -10.05839 -10.03510 -10.03510 -9.97962 -9.97961 -9.95878 -9.95877 -9.95816 -9.95816 -9.94857 -9.94835 -9.93142 -9.93141 -9.92842 -9.92841 -9.91945 -9.91944 -1.03299 -1.03298 -0.97743 -0.97738 -0.95373 -0.95373 -0.89403 -0.89155 -0.81305 -0.77439 -0.76385 -0.76201 -0.72383 -0.69859 -0.68889 -0.65570 -0.65357 -0.60716 -0.60555 -0.59719 -0.56756 -0.55282 -0.54572 -0.53371 -0.52969 -0.50464 -0.48877 -0.48814 -0.46260 -0.45669 -0.45298 -0.44965 -0.43830 -0.43032 -0.42754 -0.41744 -0.41671 -0.41529 -0.41083 -0.40630 -0.40026 -0.38429 -0.38112 -0.37781 -0.37628 -0.37186 -0.36504 -0.36406 -0.35438 -0.35399 -0.33265 -0.32969 -0.32330 -0.30333 -0.29863 -0.29590 -0.28966 -0.27954 -0.27789 -0.25405 -0.25396 -0.24552 -0.23444 -0.23098 -0.23078 -0.20114 -0.13516 -0.13298 -0.09004 -0.06319 -0.05245 -0.03411 -0.01236 0.00773 0.00968 0.02342 0.02566 0.02575 0.02861 0.03974 0.08993 0.09641 0.09677 0.09712 0.09940 0.11659 0.12240 0.12391 0.12546 0.13320 0.13328 0.14507 0.15533 0.15934 0.16441 0.16508 0.18186 0.18294 0.19032 0.20122 0.21257 0.21560 0.22233 0.22770 0.23176 0.23334 0.23666 0.24527 0.24670 0.25026 0.25896 0.26169 0.26396 0.26600 0.27767 0.27872 0.28161 0.28213 0.29638 0.30420 0.30644 0.32022 0.32234 0.32405 0.32867 0.33485 0.33780 0.34115 0.34749 0.35044 0.35076 0.35613 0.35861 0.36267 0.36438 0.36860 0.37494 0.37697 0.38078 0.39074 0.39376 0.40007 0.40416 0.40496 0.41070 0.41740 0.42888 0.43029 0.44284 0.44508 0.45221 0.45334 0.47003 0.48397 0.48742 0.49314 0.49695 0.51829 0.53205 0.54121 0.54882 0.55197 0.55556 0.57324 0.57415 0.57938 0.58826 0.58863 0.61362 0.61880 0.62720 0.62741 0.62983 0.63751 0.65052 0.67270 0.68476 0.71557 0.72707 0.72858 0.73561 0.73686 0.74103 0.74613 0.76232 0.76616 0.77217 0.78111 0.78235 0.78294 0.80299 0.80681 0.83984 0.84576 0.85434 0.86305 0.89097 0.90010 0.90681 0.91043 0.91722 0.94422 0.95830 0.96784 0.97632 0.99558 0.99871 0.99906 1.02495 1.03019 1.03145 1.03820 1.07147 1.09580 1.12508 1.15666 1.17566 1.19741 1.24301 1.24868 1.27539 1.28423 1.29207 1.29897 1.34059 1.35562 1.40005 1.42575 1.44641 1.45070 1.54198 1.54199 1.67749 1.68446 1.68913 1.69573 22.22956 22.28610 22.31262 22.42472 22.42791 22.47615 22.52777 22.52807 22.55907 22.58170 22.60391 22.63590 22.66627 22.66709 22.69124 22.69434 22.75427 22.77390 31.47727 31.48034 41.43425 41.43427 41.51360 41.51379 41.52827 41.52975 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 O O O O O O N N C C 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 H -0.238594 -0.238596 -0.426140 -0.426141 -0.229275 -0.229275 -0.457439 -0.457440 0.236299 0.236298 0.322876 0.322876 -0.385165 -0.385167 -0.381415 -0.381415 -0.274003 -0.274002 0.190073 0.190075 -0.255063 -0.255059 -0.278877 -0.278875 0.177329 0.177328 0.192514 0.192515 0.313909 0.313910 0.234971 0.234971 0.326227 0.326226 0.284790 0.284789 0.260525 0.260522 0.386458 0.386458 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.238594 -0.238596 -0.039682 -0.039683 -0.229275 -0.229275 -0.131212 -0.131214 0.236299 0.236298 0.322876 0.322876 -0.192651 -0.192651 -0.067506 -0.067505 -0.039032 -0.039030 0.190073 0.190075 0.029727 0.029729 -0.018352 -0.018353 0.177329 0.177328 0.00000 1.06782064e-05 1.55425803e-05 5.89007500e-05 4.92688421e+02 1.09370876e+01 2.72259920e+02 -1.30464613e+01 3.13078790e+00 1.06217082e+02 -3.7296 -0.0009 -0.0005 0.0009 0.9000 4.6640 10.6445 24.8650 26.1414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6445 24.8650 26.0363 38.7930 41.7743 47.9037 55.5084 75.6594 79.9867 124.9958 134.2426 152.3725 159.7663 168.0638 169.7466 179.2049 195.8643 208.1736 225.1798 265.4332 286.3109 318.7746 379.1915 387.9562 426.4783 445.4750 468.2186 478.8658 506.2297 509.8820 528.1173 529.2190 552.7364 555.3519 584.6295 585.4210 593.4367 614.7490 619.6330 633.1635 648.9445 654.0047 693.7501 717.5435 724.5708 729.0341 743.2120 773.3893 778.1124 793.4051 822.4543 844.3436 865.9562 889.9224 898.9515 910.7594 914.0656 924.9396 928.3903 947.8344 989.2627 990.0732 995.5401 995.6960 1001.6322 1053.2641 1056.4213 1092.2002 1095.5817 1161.7536 1200.7167 1205.4332 1217.0315 1220.1634 1223.6754 1227.5584 1260.6509 1264.2913 1265.0435 1285.0027 1286.4262 1327.6156 1328.6177 1345.3937 1399.6928 1405.8228 1436.9637 1459.5315 1482.8088 1505.0568 1542.3302 1583.9982 1584.8259 1594.4124 1598.3482 1629.1672 1636.6153 1638.3440 1649.5159 1649.6469 3117.6879 3118.1640 3144.0412 3144.0569 3150.4437 3150.4640 3156.5926 3156.9591 3197.9154 3198.0891 3524.6434 3524.6713 3550.6031 3550.8120 8.4420 8.0187 5.5899 9.4942 7.7339 9.7632 11.0712 6.3161 4.7002 6.2022 5.0173 3.5124 3.8569 3.3873 4.6559 4.3104 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