Gaussian 09 GINC-KIMIK2064 CBGUSER 000150358 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27295.inp" -scrdir="/scratch/" chk=000150358.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150358 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 16 16 16 16 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 26 5 5 6 6 15 19 10 11 13 9 12 14 10 15 17 12 16 18 19 20 21 22 24 23 27 25 28 26 29 23 25 30 24 31 26 32 33 34 35 36 1.2532 1.2533 1.2515 1.2513 1.4231 1.427 1.4202 1.4202 1.43 1.4203 1.4202 1.4301 1.4319 1.4181 1.4181 1.4319 1.4181 1.4181 1.3959 1.396 1.3959 1.396 1.3928 1.3927 1.0867 1.3928 1.0712 1.3929 1.0867 1.3833 1.3833 1.0868 1.3832 1.088 1.3832 1.088 1.0875 1.0883 1.0864 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 10 10 11 9 9 12 8 8 10 7 7 9 7 7 12 8 8 11 7 7 19 8 8 21 5 5 9 11 11 23 10 10 25 12 12 26 6 6 13 13 13 25 14 14 24 14 14 26 16 16 19 15 15 21 17 17 20 18 18 22 5 5 5 6 6 6 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 2 15 15 4 19 19 11 13 13 12 14 14 10 15 15 9 17 17 12 16 16 11 18 18 19 20 20 21 22 22 9 24 24 23 27 27 25 28 28 26 29 29 13 23 23 25 30 30 24 31 31 26 32 32 19 33 33 21 34 34 20 35 35 22 36 36 122.2807 118.8584 118.8609 122.5893 118.6969 118.7138 120.6555 119.6724 119.6722 120.6627 119.6699 119.6674 119.6692 117.1999 123.1309 119.6707 117.1986 123.1308 119.6776 117.1952 123.1272 119.6643 117.2012 123.1345 120.6015 120.5966 118.8019 120.5934 120.5949 118.8117 126.8997 110.5074 122.5929 122.5967 121.4541 115.9492 122.5965 126.9786 110.4249 122.599 121.4704 115.9307 122.9716 116.8785 120.1499 120.156 122.7286 117.1154 120.1597 121.0463 118.794 120.1655 121.0666 118.768 119.7845 119.0117 121.2038 119.7843 121.7482 118.4675 119.78 120.1685 120.0515 119.7721 120.0352 120.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 1 2 2 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 10 10 7 7 9 9 7 7 16 16 7 7 12 12 8 8 11 11 7 7 20 20 7 7 19 19 8 8 22 22 8 8 21 21 5 5 9 9 11 11 27 27 10 10 28 28 12 12 29 29 6 6 13 13 13 13 30 30 14 14 31 31 14 14 32 32 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 15 19 19 19 19 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 9 24 9 24 13 23 13 23 9 17 9 17 12 16 12 16 19 20 19 20 10 15 10 15 11 18 11 18 21 22 21 22 7 17 7 17 5 24 5 24 25 28 25 28 8 18 8 18 23 27 23 27 26 29 26 29 6 23 6 23 25 30 25 30 24 31 24 31 26 32 26 32 21 34 21 34 19 33 19 33 20 35 20 35 22 36 22 36 16 33 16 33 17 35 17 35 15 34 15 34 18 36 18 36 -89.969 90.0903 89.9968 -89.9439 -89.9874 90.0464 90.0001 -89.9661 -0.0187 179.9942 179.9954 0.0082 0.0095 179.9956 179.9954 -0.0185 -179.9994 -0.0089 0.0146 -179.995 -0.0093 179.9911 179.9862 -0.0134 0.0001 179.9916 -179.9954 -0.0039 0.0186 179.9996 -179.9859 -0.0049 0.0185 -179.9951 -179.9819 0.0044 -179.9346 -0.0005 0.0658 179.9999 -0.0038 179.9811 -179.9905 -0.0056 -0.0001 -179.991 -179.9853 0.0237 0.014 -179.9867 179.9996 -0.0011 0.0087 -179.9926 179.9999 -0.0014 -179.9701 -0.0049 0.0393 -179.9955 0.0047 -179.9931 179.9954 -0.0025 -0.0093 179.9907 -179.9906 0.0094 0.0094 -179.9908 179.9907 -0.0095 179.9535 -0.0452 0.0098 -179.9889 -0.0047 179.9896 179.996 -0.0097 -0.0003 179.9915 -179.9874 0.0043 -0.0046 179.9942 179.9967 -0.0046 179.9672 -0.0271 -0.0001 -179.9943 -0.0001 -179.9919 179.9978 0.0061 -0.0047 179.994 179.9953 -0.006 -0.0047 179.9966 179.9955 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 13386 LenP2D= 43452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.41D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.01386 0.01735 0.01781 0.01784 0.01785 0.01788 0.01792 0.01815 0.01827 0.01866 0.01915 0.01951 0.01991 0.02001 0.02001 0.02002 0.02008 0.02010 0.02029 0.02193 0.02199 0.02205 0.02209 0.02214 0.02214 0.02215 0.02252 0.02256 0.02256 0.02257 0.08331 0.08550 0.14087 0.15672 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16060 0.16191 0.19130 0.22137 0.22143 0.22569 0.22791 0.23605 0.23754 0.24103 0.24772 0.24885 0.24979 0.24993 0.25000 0.25000 0.25010 0.25111 0.25300 0.26247 0.30699 0.33209 0.34070 0.35031 0.35042 0.35047 0.35134 0.35197 0.35206 0.35236 0.35277 0.35321 0.36184 0.37215 0.38168 0.39129 0.39908 0.40536 0.40635 0.41295 0.41584 0.41806 0.41845 0.42194 0.45064 0.45144 0.45194 0.45266 0.45805 0.45854 0.45872 0.46610 0.47649 0.47718 0.47770 0.48049 0.70081 0.72839 0.82048 0.82471 0.82725 RFO step: Lambda=-2.84586809D-07. 1 2 0.00033508 0.00000019 0.00000070 0.00000067 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.43612 2.43611 2.43555 2.43553 2.81488 2.81021 2.74271 2.72819 2.74386 2.75179 2.73035 2.74335 2.81682 2.67563 2.66998 2.79239 2.66746 2.66821 2.70129 2.70085 2.70105 2.70140 2.68629 2.67265 2.06250 2.68154 2.05039 2.67742 2.06431 2.62632 2.62847 2.06781 2.62066 2.06856 2.63502 2.06998 2.06669 2.06726 2.06762 2.06827 2.17621 2.05251 2.05251 2.17946 2.05188 2.05185 2.12293 2.08152 2.07873 2.11635 2.10431 2.06252 2.07713 2.01392 2.19214 2.07762 2.05348 2.15209 2.08297 2.08119 2.11902 2.08937 2.07752 2.11630 2.06280 2.10418 2.11621 2.09534 2.10454 2.08330 2.16719 1.94346 2.17253 2.13182 2.10413 2.04723 2.13677 2.13154 2.01488 2.13440 2.09626 2.05253 2.07519 2.06505 2.14294 2.08251 2.09871 2.10197 2.09294 2.08595 2.10429 2.09869 2.07344 2.11106 2.06889 2.10623 2.10807 2.08732 2.07879 2.11708 2.10792 2.07514 2.10013 2.08869 2.08899 2.10550 -1.60285 1.53876 1.60285 -1.53872 -1.56857 1.57308 1.57345 -1.56809 -0.00012 3.14148 3.14149 -0.00010 -0.00002 3.14159 3.14155 -0.00002 3.14155 0.00002 -0.00002 -3.14156 -0.00005 3.14150 3.14154 -0.00010 -0.00010 3.14150 3.14150 -0.00009 0.00008 -3.14152 -3.14152 0.00006 0.00016 -3.14144 -3.14139 0.00020 -3.14153 0.00005 0.00002 -3.14159 0.00010 -3.14146 -3.14149 0.00014 0.00013 -3.14146 -3.14148 0.00011 0.00009 -3.14153 -3.14148 0.00008 0.00005 -3.14154 -3.14154 0.00006 -3.14154 -0.00001 0.00000 3.14153 0.00007 -3.14150 -3.14146 0.00015 -0.00001 3.14157 -3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00002 -3.14159 0.00000 0.00002 -3.14158 -0.00012 3.14148 3.14151 -0.00007 -0.00001 3.14155 3.14154 -0.00008 0.00001 -3.14159 -3.14158 0.00000 -3.14158 0.00000 0.00008 -3.14153 -0.00007 3.14155 3.14150 -0.00006 -0.00004 3.14156 3.14157 -0.00002 -0.00004 3.14157 3.14156 -0.00002 -0.00015 -0.00015 -0.00013 -0.00014 0.00016 0.00010 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00006 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 -0.00011 0.00000 0.00012 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00006 -0.00020 -0.00019 0.00003 0.00004 0.00117 0.00121 0.00153 0.00157 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00004 0.00006 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00007 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00025 -0.00025 -0.00021 -0.00021 0.00056 0.00041 -0.00011 -0.00002 0.00003 0.00015 -0.00009 -0.00013 -0.00009 -0.00021 -0.00001 -0.00012 -0.00014 -0.00012 -0.00001 -0.00005 0.00008 0.00005 -0.00001 0.00005 0.00006 -0.00004 0.00003 0.00002 0.00007 -0.00003 0.00007 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 0.00010 -0.00006 -0.00006 0.00033 -0.00015 -0.00018 0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00004 -0.00004 -0.00005 0.00009 0.00001 0.00008 -0.00009 -0.00002 0.00019 -0.00018 0.00002 0.00011 -0.00014 -0.00015 -0.00007 0.00022 0.00002 -0.00007 0.00005 -0.00014 -0.00001 0.00015 -0.00012 -0.00002 0.00013 -0.00006 0.00000 0.00007 -0.00011 -0.00003 0.00014 -0.00007 -0.00013 0.00019 0.00005 0.00004 -0.00009 0.00001 -0.00010 0.00009 0.00001 0.00000 -0.00001 -0.00007 -0.00009 0.00016 -0.00011 0.00000 0.00011 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00006 -0.00024 -0.00023 0.00008 0.00009 0.00121 0.00125 0.00147 0.00151 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00004 0.00006 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00007 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 0.00005 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 2.43587 2.43586 2.43533 2.43532 2.81544 2.81062 2.74259 2.72818 2.74389 2.75193 2.73025 2.74321 2.81673 2.67542 2.66998 2.79227 2.66733 2.66809 2.70128 2.70080 2.70114 2.70144 2.68628 2.67270 2.06256 2.68150 2.05042 2.67744 2.06438 2.62629 2.62854 2.06780 2.62067 2.06856 2.63507 2.06998 2.06670 2.06726 2.06763 2.06828 2.17630 2.05245 2.05245 2.17978 2.05172 2.05168 2.12297 2.08154 2.07868 2.11634 2.10429 2.06256 2.07708 2.01387 2.19223 2.07763 2.05355 2.15200 2.08296 2.08139 2.11884 2.08939 2.07763 2.11616 2.06264 2.10411 2.11643 2.09536 2.10447 2.08335 2.16705 1.94345 2.17269 2.13171 2.10412 2.04736 2.13670 2.13153 2.01495 2.13429 2.09623 2.05266 2.07513 2.06493 2.14313 2.08256 2.09875 2.10188 2.09295 2.08585 2.10438 2.09870 2.07344 2.11105 2.06882 2.10613 2.10823 2.08721 2.07879 2.11718 2.10791 2.07516 2.10012 2.08871 2.08892 2.10555 -1.60309 1.53853 1.60293 -1.53864 -1.56736 1.57433 1.57492 -1.56658 -0.00014 3.14145 3.14148 -0.00011 -0.00001 -3.14156 3.14156 0.00001 3.14151 0.00001 -0.00006 -3.14156 -0.00006 3.14149 3.14153 -0.00011 -0.00008 3.14151 3.14151 -0.00008 0.00007 -3.14153 -3.14152 0.00006 0.00017 -3.14142 -3.14138 0.00022 -3.14149 0.00007 0.00006 -3.14157 0.00012 -3.14144 -3.14148 0.00016 0.00012 -3.14148 -3.14152 0.00007 0.00011 -3.14154 -3.14143 0.00010 0.00004 -3.14155 -3.14155 0.00004 -3.14151 -0.00002 -0.00001 3.14148 0.00009 -3.14146 -3.14140 0.00023 0.00001 3.14158 -3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00002 3.14157 -0.00002 0.00001 -3.14159 -0.00019 3.14143 3.14146 -0.00010 -0.00001 3.14154 3.14154 -0.00009 0.00002 -3.14159 -3.14158 0.00000 -3.14155 0.00001 0.00014 -3.14148 -0.00009 3.14154 3.14146 -0.00009 -0.00004 3.14155 3.14157 -0.00002 -0.00003 3.14157 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000029 0.003535 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.836479e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 26 5 5 6 6 15 19 10 11 13 9 12 14 10 15 17 12 16 18 19 20 21 22 24 23 27 25 28 26 29 23 25 30 24 31 26 32 33 34 35 36 1.2891 1.2891 1.2888 1.2888 1.4896 1.4871 1.4514 1.4437 1.452 1.4562 1.4448 1.4517 1.4906 1.4159 1.4129 1.4777 1.4116 1.412 1.4295 1.4292 1.4293 1.4295 1.4215 1.4143 1.0914 1.419 1.085 1.4168 1.0924 1.3898 1.3909 1.0942 1.3868 1.0946 1.3944 1.0954 1.0936 1.0939 1.0941 1.0945 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 3 3 4 10 10 11 9 9 12 8 8 10 7 7 9 7 7 12 8 8 11 7 7 19 8 8 21 5 5 9 11 11 23 10 10 25 12 12 26 6 6 13 13 13 25 14 14 24 14 14 26 16 16 19 15 15 21 17 17 20 18 18 22 5 5 5 6 6 6 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 2 15 15 4 19 19 11 13 13 12 14 14 10 15 15 9 17 17 12 16 16 11 18 18 19 20 20 21 22 22 9 24 24 23 27 27 25 28 28 26 29 29 13 23 23 25 30 30 24 31 31 26 32 32 19 33 33 21 34 34 20 35 35 22 36 36 124.6874 117.6002 117.5999 124.8737 117.5639 117.5625 121.6352 119.2624 119.1025 121.258 120.5682 118.1738 119.0106 115.389 125.6004 119.0388 117.6555 123.3057 119.3456 119.2437 121.4108 119.7118 119.0333 121.2549 118.1895 120.5607 121.2498 120.0542 120.5814 119.3644 124.1709 111.352 124.477 122.1443 120.558 117.2977 122.4277 122.1281 115.4442 122.292 120.107 117.601 118.8998 118.3189 122.7813 119.3189 120.247 120.4341 119.9168 119.5162 120.567 120.2463 118.7991 120.9546 118.5388 120.6779 120.7833 119.5948 119.1057 121.2995 120.7748 118.8965 120.3287 119.6732 119.6906 120.6362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 1 1 2 2 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 10 10 7 7 9 9 7 7 16 16 7 7 12 12 8 8 11 11 7 7 20 20 7 7 19 19 8 8 22 22 8 8 21 21 5 5 9 9 11 11 27 27 10 10 28 28 12 12 29 29 6 6 13 13 13 13 30 30 14 14 31 31 14 14 32 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 15 19 19 19 19 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 9 24 9 24 13 23 13 23 9 17 9 17 12 16 12 16 19 20 19 20 10 15 10 15 11 18 11 18 21 22 21 22 7 17 7 17 5 24 5 24 25 28 25 28 8 18 8 18 23 27 23 27 26 29 26 29 6 23 6 23 25 30 25 30 24 31 24 31 26 32 26 32 21 34 21 34 19 33 19 33 20 35 20 35 22 36 22 36 16 33 16 33 17 35 17 35 15 34 15 34 18 36 18 -91.8364 88.1646 91.8366 -88.1624 -89.8723 90.1311 90.152 -89.8447 -0.007 179.9933 179.9941 -0.0056 -0.0013 -180.0 179.9976 -0.0011 179.9976 0.0011 -0.0013 -179.9979 -0.0029 179.9948 179.9967 -0.0056 -0.0055 179.9946 179.9949 -0.005 0.0047 -179.996 -179.9957 0.0037 0.0091 -179.9912 -179.9884 0.0113 -179.9962 0.0027 0.0013 -179.9998 0.0056 -179.9922 -179.9941 0.0081 0.0076 -179.9925 -179.9937 0.0062 0.0054 -179.9967 -179.9933 0.0046 0.0029 -179.9968 -179.997 0.0033 -179.9968 -0.0003 -0.0003 179.9962 0.0038 -179.9948 -179.9926 0.0088 -0.0005 179.9985 -179.9998 -0.0008 -0.0001 179.9997 179.9993 -0.001 180.0004 0.0 0.0013 -179.999 -0.007 179.9938 179.995 -0.0043 -0.0007 179.9976 179.9972 -0.0045 0.0007 -180.0 -179.9995 -0.0002 -179.9992 0.0001 0.0044 -179.9964 -0.0041 179.9977 179.9945 -0.0037 -0.0025 179.9979 179.9985 -0.0011 -0.0022 179.9985 179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195201 0.000000 8.778181 8.500885 0.000000 8.500202 8.780650 2.195201 0.000000 1.253197 1.253300 8.371664 8.372344 0.000000 8.115888 8.117376 1.251468 1.251322 7.815442 0.000000 4.984306 4.985157 4.496657 4.496567 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2.828485 5.913838 1.085019 6.425193 5.328719 3.387270 5.236334 6.644734 6.191751 4.192931 2.124576 7.126518 6.864051 0.000000 7.899227 7.899161 7.026098 7.024118 7.243771 6.369876 4.178234 3.458051 4.698144 4.988444 2.745103 2.175850 5.145524 3.907785 5.878677 2.606058 6.370752 1.092387 5.004054 6.522367 5.336753 3.402898 3.950745 6.167166 7.024082 2.152878 1.909447 7.150874 0.000000 6.548309 6.548196 2.911007 2.915888 6.342060 2.526219 3.494536 6.297566 5.473048 3.982564 4.688507 5.995361 2.194453 7.732813 6.411850 4.905090 3.436970 7.204413 2.736026 1.094238 8.379431 8.692739 4.123248 7.807969 2.161936 8.464845 5.971930 4.280854 7.325190 0.000000 5.181029 5.181017 10.742822 10.743972 4.564333 10.100401 6.298371 3.485226 4.002791 5.492762 5.987049 4.670153 7.731900 2.186979 3.427086 7.188810 6.403710 4.869016 8.657620 8.379524 1.094632 2.685671 8.450536 2.159950 7.794061 4.076005 7.308868 6.255337 5.936075 9.473569 0.000000 6.934300 6.934290 10.409936 10.409744 6.270264 9.750648 6.275384 3.485688 4.703203 6.008889 5.434422 3.956784 7.701202 2.179925 4.848790 6.280993 7.251338 3.432508 8.263772 8.695596 2.673421 1.095385 7.677555 4.055877 8.488976 2.171509 6.047945 7.452141 4.313925 9.745626 2.423528 0.000000 9.006696 9.006508 3.278427 3.274638 8.526379 2.680553 3.963643 5.969977 6.290732 5.414829 3.460927 4.704083 3.464497 7.188361 7.700078 2.185101 6.183016 4.999718 2.164104 4.654456 8.453231 7.352044 1.093645 8.673135 5.877478 6.391783 2.473017 7.262111 4.382463 4.815657 9.370212 8.407360 0.000000 3.079784 3.079750 10.362940 10.365405 2.533018 9.767592 6.004355 3.941761 3.478205 4.759821 6.283279 5.385756 7.258991 3.441323 2.174922 7.671432 5.139902 6.163539 8.474462 7.480123 2.167068 4.631825 8.674965 1.093945 6.545001 5.867093 8.128590 4.612633 7.244517 8.537809 2.511792 4.767993 9.721405 0.000000 4.624753 4.624938 5.282151 5.286950 4.559084 4.928810 3.942596 5.982643 4.725256 3.455958 5.385815 6.268538 3.432986 7.244932 5.142759 6.175235 2.170539 7.659070 4.646761 2.160733 7.467976 8.482039 5.888131 6.548645 1.094136 8.660234 7.255058 2.413986 8.116150 2.497704 8.529697 9.413516 6.806074 7.024953 0.000000 8.319571 8.319548 9.385823 9.384268 7.642579 8.738601 5.960295 3.965114 5.421246 6.288915 4.695340 3.458341 7.190390 3.446500 6.154487 4.986287 7.690494 2.177493 7.314330 8.452334 4.632885 2.167398 6.375798 5.860425 8.653815 1.094484 4.374489 8.217299 2.465123 9.378315 4.777507 2.515545 6.847470 6.792037 9.703340 0.000000 0.3328401 0.1599617 0.1120370 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= 271 271 271 271 272 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 13312 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.22D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1176.30086279180 -1176.45397255720 -0.153109765405 -1170.78150312318 5.672469434029 -1176.62198626486 -5.840483141686 -1176.76711581964 -0.145129554776 -1176.74699782733 0.020117992311 -1176.83859618180 -0.091598354478 -1176.87625962710 -0.037663445300 -1176.87621470178 0.000044925323 -1176.87779875080 -0.001584049017 -1176.87794201942 -0.000143268625 -1176.87795891421 -0.000016894788 -1176.87797119464 -0.000012280434 -1176.87797656788 -0.000005373239 -1176.87795571348 0.000020854408 -1176.87794005521 0.000015658261 -1176.87795586629 -0.000015811074 -1176.87796268477 -0.000006818479 -1176.87792694428 0.000035740489 -1176.87796840230 -0.000041458021 -1176.87797287520 -0.000004472905 -1176.87797309699 -0.000000221788 -1176.87797310413 -0.000000007136 -1176.87797310448 -0.000000000351 -1176.87797310473 -0.000000000255 -1176.87797310474 -0.000000000003 -1176.87797310477 -0.000000000034 -1176.87797310 27 1.173385475419e+03 -7.087829117736e+03 2.565892709005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. -1.60095622e+00 -2.03488391e+00 5.61344771e-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 8 8 8 8 7 7 6 6 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 -0.003246895 0.016709475 0.047749758 -0.003307139 0.016549540 -0.047649487 0.016838597 0.004715975 -0.049658399 0.016881153 0.004639340 0.049789477 0.014226756 0.006176078 -0.000071598 -0.002469480 0.007150880 -0.000149337 0.002302592 -0.002467079 0.000026628 -0.004833268 0.001796975 0.000027774 -0.020652683 0.018099824 0.000011602 0.015744783 0.030192238 -0.000017708 0.029289204 -0.009562115 -0.000036790 -0.015919656 -0.025432264 0.000021156 0.001285563 0.008105313 -0.000013604 0.002704989 -0.001644371 -0.000033523 0.002462061 -0.029959007 -0.000051719 -0.016307326 -0.006048198 -0.000003407 -0.004859495 -0.001790182 -0.000024053 0.018870602 0.004187605 -0.000007543 -0.014800953 -0.032687157 0.000026947 0.006452931 0.027565836 0.000016085 -0.017275849 0.016001344 0.000025937 -0.007763197 -0.022533961 0.000003914 0.009504755 -0.006140226 0.000000820 -0.020517547 -0.011059028 0.000008365 0.012203328 -0.000505636 -0.000005784 -0.007127505 -0.007258677 -0.000000035 -0.004185918 -0.003979406 0.000002108 -0.014849135 0.000815648 0.000017762 0.007164704 -0.000066376 -0.000001756 0.007276916 -0.003302577 -0.000004104 -0.003069800 -0.004200284 -0.000000413 -0.006042685 0.002076689 0.000002397 0.004807675 -0.001566094 -0.000001915 -0.000207737 0.006172387 -0.000004684 -0.000270213 0.005031072 0.000004976 -0.000310127 -0.005783581 0.000000152 0.049789477 0.013997680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.90587167646 -1176.90713178074 -0.001260104286 -1176.90708775460 0.000044026146 -1176.90715043480 -0.000062680204 -1176.90714916985 0.000001264953 -1176.90714701898 0.000002150867 -1176.90714458775 0.000002431230 -1176.90714265789 0.000001929865 -1176.90715152687 -0.000008868987 -1176.90715917421 -0.000007647342 -1176.90717157962 -0.000012405403 -1176.90717876409 -0.000007184471 -1176.90719024069 -0.000011476599 -1176.90720253653 -0.000012295841 -1176.90722489315 -0.000022356617 -1176.90723610734 -0.000011214197 -1176.90724597731 -0.000009869972 -1176.90724188370 0.000004093617 -1176.90723861299 0.000003270712 -1176.90736028075 -0.000121667764 -1176.90736742608 -0.000007145326 -1176.90736738274 0.000000043335 -1176.90736742603 -0.000000043286 -1176.90736743338 -0.000000007353 -1176.90736743452 -0.000000001143 -1176.90736743455 -0.000000000023 -1176.90736743465 -0.000000000102 -1176.90736743464 0.000000000010 -1176.90736743 28 1.171507131306e+03 -7.009905808118e+03 2.528216257452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825776 -18.825772 -18.820934 -18.820925 -14.230458 -14.225538 -9.988029 -9.983037 -9.968288 -9.957378 -9.955936 -9.955435 -9.954716 -9.953050 -9.950704 -9.949264 -9.946642 -9.945780 -9.939780 -9.938712 -9.934699 -9.934372 -9.934313 -9.934000 -9.931924 -9.931560 -1.133104 -1.127330 -0.976846 -0.971881 -0.850929 -0.832280 -0.802759 -0.790652 -0.772959 -0.740014 -0.736281 -0.714749 -0.706457 -0.687329 -0.664558 -0.637611 -0.615580 -0.600796 -0.584147 -0.581038 -0.562274 -0.526407 -0.517126 -0.515306 -0.507124 -0.497163 -0.492788 -0.477586 -0.465883 -0.464706 -0.459753 -0.454489 -0.445097 -0.439996 -0.431939 -0.420656 -0.414113 -0.405156 -0.403583 -0.394527 -0.385777 -0.378098 -0.375058 -0.370769 -0.354600 -0.346349 -0.342587 -0.324757 -0.321320 -0.318970 -0.316876 -0.293143 -0.287112 -0.275759 -0.272167 -0.271308 -0.266454 -0.258245 -0.254707 -0.248246 -0.244604 -0.200357 -0.151207 -0.145446 -0.131329 -0.081817 -0.076412 -0.066973 -0.066105 -0.004034 0.002531 0.036145 0.044567 0.045386 0.070180 0.081363 0.084628 0.087408 0.094823 0.103790 0.109843 0.113404 0.118053 0.130832 0.135747 0.144401 0.150788 0.156637 0.159850 0.173151 0.175744 0.183601 0.192443 0.194838 0.199145 0.204195 0.210124 0.217620 0.219154 0.223061 0.225746 0.230054 0.239574 0.246246 0.249991 0.259794 0.262327 0.267217 0.278156 0.281847 0.283068 0.289073 0.296004 0.302853 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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 1.13280 0.85874 0.99722 0.92443 1.01708 1.27631 0.97873 0.35450 0.39273 0.22649 1.13280 0.85874 0.99723 0.92442 1.01707 1.27634 0.97872 0.35449 0.39274 0.22647 1.13280 0.85875 0.99729 0.92476 1.25284 1.04046 0.97821 0.39268 0.36175 0.22930 1.13280 0.85875 0.99730 0.92473 1.25231 1.04097 0.97822 0.39233 0.36206 0.22930 1.15968 0.83045 0.89059 0.69293 0.95568 1.01022 0.93624 0.33741 0.18327 0.06863 1.15967 0.83050 0.89045 0.68042 1.00335 0.96537 0.93682 0.19109 0.31101 0.06488 1.17431 0.81366 0.74426 0.53444 0.90860 0.91853 0.78211 -0.08636 0.09037 0.21732 1.17431 0.81367 0.74394 0.54196 0.91894 0.90539 0.78278 -0.06252 0.10293 0.21975 1.17432 0.81373 0.74681 0.50343 0.90431 0.91071 0.78799 -0.09080 -0.15607 0.22265 1.17432 0.81375 0.74649 0.48427 0.89016 0.92706 0.78953 -0.25620 -0.15729 0.21591 1.17432 0.81371 0.75015 0.47991 0.91830 0.91808 0.77299 -0.08182 -0.24525 0.20991 1.17432 0.81373 0.74913 0.46811 0.90581 0.92621 0.77910 -0.16004 -0.13318 0.22011 1.17431 0.81376 0.75136 0.48078 0.90567 0.92674 0.78921 -0.25450 -0.08883 0.22195 1.17434 0.81378 0.75500 0.44816 0.91358 0.93041 0.76902 -0.35511 -0.13438 0.20459 1.17433 0.81375 0.75935 0.39305 0.95253 0.75815 0.86825 -0.09836 -0.07634 0.20563 1.17432 0.81398 0.74790 0.57181 0.91231 0.94937 0.76678 0.06270 0.18055 0.24177 1.17434 0.81393 0.75209 0.57907 0.94424 0.93376 0.74554 0.17750 0.04291 0.23371 1.17434 0.81397 0.75020 0.56683 0.93805 0.92771 0.75634 0.15113 0.07076 0.23876 1.17432 0.81375 0.76351 0.35489 0.77946 0.94429 0.86162 -0.14232 -0.00967 0.20079 1.17435 0.81398 0.75108 0.58680 0.95734 0.91043 0.75394 0.18109 0.05783 0.22860 1.17436 0.81397 0.75215 0.57902 0.93874 0.92644 0.75422 0.13908 0.15318 0.23761 1.17437 0.81397 0.75273 0.57285 0.94770 0.91410 0.75400 0.19934 0.09920 0.24245 1.17434 0.81401 0.74978 0.58156 0.94586 0.92008 0.76558 0.16788 0.07417 0.23323 1.17434 0.81399 0.75189 0.55486 0.91211 0.94779 0.77041 0.06699 0.11147 0.23664 1.17439 0.81405 0.75473 0.54355 0.91718 0.95283 0.74416 0.00296 0.15192 0.23451 1.17439 0.81407 0.75278 0.54893 0.91776 0.94889 0.74792 -0.01433 0.14758 0.23773 0.51884 0.23922 0.52171 0.21264 0.51996 0.24614 0.51381 0.22358 0.51409 0.23156 0.51524 0.23410 0.51125 0.22499 0.51127 0.23069 0.51448 0.24018 0.51523 0.24423 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 O O O O N N C C 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 -0.159044 -0.159005 -0.168843 -0.168784 -0.065107 -0.033566 -0.097249 -0.141158 0.182927 0.372008 0.289695 0.256719 0.279550 0.480605 0.249647 -0.421485 -0.397097 -0.388079 0.259367 -0.415447 -0.468773 -0.470720 -0.426478 -0.340490 -0.290271 -0.275718 0.241941 0.265647 0.233893 0.262615 0.254356 0.250664 0.263760 0.258036 0.245340 0.240541 0.00000 -1.57832138e+00 -2.05884424e+00 9.57857505e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0117 -5.2331 0.0002 6.5938 -154.8076 -134.3980 -160.8050 8.8915 -0.0028 0.0140 -4.8040 15.6055 -10.8014 8.8915 -0.0028 0.0140 -263.3747 -94.1164 0.0093 53.6077 -62.0190 -0.0340 -2.9847 -4.9093 0.0092 0.0715 -8086.8866 -3567.8640 -338.2597 -33.5930 -0.1716 258.3839 0.0619 0.1204 0.0505 -1759.1112 -1515.0643 -779.0169 0.3564 0.0486 9.6308 0 -1176.9073674 6.983E-9 6.061E-5 -3.571688,11.6022923,-8.0306043,6.6106371,-0.0020695,0.0104192 C01 [X(C20H10N2O4)] -1.5783214 -2.0588442 0.0000958 @ -0.000006536 -0.000072823 -0.000132767 -0.000004682 -0.000073773 0.000134262 -0.000097683 -0.000030465 0.000099570 -0.000089752 -0.000060836 -0.000099233 0.000058415 0.000316173 -0.000002641 0.000282962 0.000108043 -0.000002136 -0.000035711 0.000041391 -0.000000818 -0.000036713 -0.000078952 0.000000805 0.000012131 0.000111691 -0.000001560 0.000004803 -0.000036795 0.000000832 0.000013144 -0.000035770 0.000000466 0.000010182 0.000001045 0.000000135 0.000056850 0.000029235 -0.000015315 0.000025457 0.000007247 -0.000000174 -0.000013162 -0.000212793 0.000000403 -0.000034508 -0.000001571 -0.000001022 0.000012416 0.000003047 -0.000000448 0.000010282 0.000014698 -0.000000304 -0.000146006 -0.000055158 -0.000000508 0.000007160 -0.000049162 0.000001962 -0.000009475 0.000029106 -0.000000044 -0.000014021 0.000011494 -0.000000109 0.000020926 0.000019556 0.000017158 0.000024330 0.000015935 0.000000692 -0.000039884 0.000004907 0.000000910 0.000009881 0.000012906 0.000000103 -0.000019084 -0.000020705 -0.000000858 -0.000019243 0.000010801 0.000000586 0.000026098 -0.000003473 -0.000000320 -0.000003268 0.000007097 -0.000002127 -0.000000748 -0.000001827 0.000000112 -0.000004818 -0.000001336 0.000000043 -0.000005413 -0.000022349 0.000001804 -0.000003859 0.000011624 0.000000398 0.000009757 0.000007342 0.000000168 -0.000000229 -0.000005552 -0.000000025 332.22499999999974 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000150358 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27961.inp" -scrdir="/scratch/" chk=000150358-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 000150358 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 16 16 16 16 14 14 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000347 0.000066 0.004674 0.000900 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.206137e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.2750617510 280 664 280 88 88 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 36 36 36 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283702 0.000000 8.963418 8.667279 0.000000 8.671112 8.966826 2.285100 0.000000 1.289140 1.289136 8.515604 8.518948 0.000000 8.300941 8.300782 1.288835 1.288828 7.968075 0.000000 5.101330 5.101225 4.547685 4.549135 4.565913 3.833652 0.000000 4.576941 4.576892 7.313734 7.314558 3.842983 6.636688 2.901308 0.000000 3.327104 3.327100 6.990821 6.992740 2.567629 6.344346 2.535473 1.456182 0.000000 3.701341 3.701357 5.657912 5.660290 3.120309 5.016853 1.451378 2.539228 1.490595 0.000000 5.988633 5.988490 5.043971 5.043852 5.385286 4.316446 1.443697 2.527336 2.933083 2.527611 0.000000 5.766287 5.766200 6.491839 6.491674 5.087104 5.794077 2.521652 1.444839 2.528136 2.929595 1.477668 0.000000 5.912207 5.912077 3.249927 3.252050 5.501945 2.511873 1.451987 4.353281 3.863383 2.504991 2.496323 3.846708 0.000000 5.005462 5.005435 8.724836 8.725477 4.281352 8.058993 4.352708 1.451717 2.525495 3.877059 3.842439 2.485095 5.804588 0.000000 2.379078 2.379072 8.206166 8.208624 1.489570 7.597445 3.869571 2.427596 1.415885 2.585302 4.345163 3.772828 5.086968 2.801701 0.000000 7.338834 7.338638 4.483663 4.482079 6.772624 3.766779 2.463303 3.825078 4.344513 3.803454 1.411561 2.519948 2.839727 5.004941 5.756640 0.000000 3.293622 3.293825 5.696993 5.700486 2.916418 5.149830 2.450796 3.854887 2.555590 1.412895 3.789257 4.341222 2.816965 5.078286 3.090794 4.913072 0.000000 6.976424 6.976362 7.307405 7.306261 6.297880 6.630920 3.819950 2.461977 3.804507 4.341439 2.518368 1.411958 5.014278 2.815874 4.887725 2.945922 5.753179 0.000000 7.291989 7.291819 2.376206 2.376182 6.875579 1.487101 2.472363 5.180117 5.007705 3.798414 2.829426 4.307088 1.429463 6.589518 6.327769 2.410375 4.246152 5.179763 0.000000 5.633450 5.633387 3.428385 3.432415 5.358408 2.890697 2.502249 5.230654 4.378810 2.888344 3.809202 5.023802 1.429227 6.657468 5.338932 4.268881 2.442960 6.294465 2.491139 0.000000 4.396363 4.396347 9.697709 9.699017 3.706830 9.053150 5.234855 2.495770 2.908164 4.398226 5.022621 3.798049 6.658852 1.429335 2.427155 6.288640 5.328187 4.245076 7.625412 7.285315 0.000000 6.402189 6.402167 9.321952 9.321753 5.708928 8.655271 5.209324 2.502524 3.833607 5.041592 4.339101 2.861501 6.624511 1.429518 4.231165 5.207957 6.340607 2.430598 7.168414 7.654872 2.467873 0.000000 7.923289 7.923103 3.214265 3.212066 7.433381 2.470592 2.870003 5.000616 5.224670 4.321187 2.473283 3.828077 2.475106 6.287089 6.628205 1.414307 5.117806 4.360141 1.389788 3.776213 7.495798 6.596854 0.000000 3.121542 3.121518 9.470546 9.472653 2.404469 8.853057 5.043991 2.848557 2.510809 3.901312 5.221939 4.292101 6.361795 2.437908 1.421524 6.599414 4.512269 5.092077 7.514714 6.726596 1.386792 3.735706 7.639721 0.000000 4.445944 4.446045 4.751253 4.755483 4.229344 4.281606 2.848834 5.020200 3.863248 2.481949 4.291817 5.205820 2.433977 6.344094 4.509503 5.104740 1.419010 6.586244 3.749884 1.390926 6.710219 7.521674 4.908993 5.930854 0.000000 7.258989 7.258957 8.697474 8.696461 6.570253 8.032911 4.999252 2.870832 4.326891 5.226751 3.830612 2.477603 6.297373 2.448668 5.085522 4.362610 6.620398 1.416832 6.570928 7.501388 3.745461 1.394390 5.776720 4.886083 7.624166 0.000000 8.114080 8.113856 5.274318 5.271952 7.521103 4.615878 3.460660 4.190036 4.997813 4.700823 2.179508 2.755365 3.930647 5.139148 6.373059 1.091430 5.902605 2.615937 3.383781 5.359611 6.518139 5.036295 2.146470 7.036937 6.178471 3.961619 0.000000 2.454580 2.455161 6.690517 6.694247 2.158466 6.186717 3.457482 4.266077 2.827382 2.191826 4.706642 5.030714 3.899256 5.281752 2.828485 5.913837 1.085019 6.425193 5.328718 3.387270 5.236334 6.644734 6.191750 4.192932 2.124576 7.126518 6.864051 0.000000 7.899226 7.899161 7.026098 7.024119 7.243770 6.369876 4.178234 3.458051 4.698144 4.988444 2.745103 2.175850 5.145523 3.907785 5.878677 2.606058 6.370752 1.092387 5.004053 6.522366 5.336752 3.402898 3.950744 6.167166 7.024081 2.152878 1.909446 7.150874 0.000000 6.548308 6.548196 2.911007 2.915888 6.342060 2.526219 3.494535 6.297565 5.473048 3.982563 4.688507 5.995361 2.194453 7.732812 6.411849 4.905089 3.436969 7.204413 2.736025 1.094238 8.379430 8.692738 4.123248 7.807968 2.161936 8.464844 5.971930 4.280854 7.325189 0.000000 5.181030 5.181017 10.742822 10.743972 4.564333 10.100401 6.298371 3.485226 4.002792 5.492763 5.987049 4.670153 7.731899 2.186979 3.427086 7.188810 6.403711 4.869015 8.657619 8.379524 1.094633 2.685671 8.450536 2.159950 7.794061 4.076004 7.308868 6.255337 5.936075 9.473568 0.000000 6.934300 6.934290 10.409936 10.409744 6.270263 9.750648 6.275385 3.485688 4.703203 6.008889 5.434423 3.956784 7.701202 2.179925 4.848790 6.280993 7.251338 3.432508 8.263772 8.695596 2.673420 1.095385 7.677555 4.055876 8.488976 2.171509 6.047946 7.452141 4.313926 9.745625 2.423527 0.000000 9.006696 9.006508 3.278427 3.274638 8.526379 2.680553 3.963643 5.969977 6.290732 5.414829 3.460927 4.704082 3.464497 7.188361 7.700078 2.185101 6.183017 4.999718 2.164105 4.654455 8.453231 7.352044 1.093646 8.673136 5.877477 6.391784 2.473017 7.262111 4.382463 4.815656 9.370212 8.407360 0.000000 3.079785 3.079750 10.362940 10.365406 2.533018 9.767592 6.004355 3.941761 3.478205 4.759821 6.283279 5.385756 7.258991 3.441323 2.174922 7.671432 5.139903 6.163539 8.474462 7.480123 2.167068 4.631825 8.674965 1.093945 6.545001 5.867093 8.128590 4.612633 7.244517 8.537809 2.511792 4.767992 9.721405 0.000000 4.624752 4.624939 5.282150 5.286950 4.559085 4.928811 3.942596 5.982642 4.725256 3.455958 5.385815 6.268538 3.432986 7.244931 5.142758 6.175235 2.170538 7.659070 4.646761 2.160733 7.467975 8.482039 5.888130 6.548645 1.094136 8.660234 7.255059 2.413986 8.116149 2.497704 8.529697 9.413516 6.806075 7.024952 0.000000 8.319571 8.319548 9.385824 9.384269 7.642578 8.738600 5.960295 3.965114 5.421246 6.288915 4.695339 3.458341 7.190390 3.446499 6.154487 4.986287 7.690494 2.177493 7.314329 8.452334 4.632884 2.167398 6.375797 5.860425 8.653814 1.094484 4.374488 8.217299 2.465123 9.378315 4.777506 2.515546 6.847470 6.792037 9.703339 0.000000 C20H10N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,22,18,20,17,21,16,24,23,14,12,11,13,10,19,15,8,7,9,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;;s8;s7s9;s7;s8s11;s7;s8;s5s9;s11;s10;s12;s6s13;s13;s14;s14;s16s19;s15s21;s17s20;s18s22;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3328401 0.1599617 0.1120370 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= 15576 NPrTT= 82386 LenC2= 13312 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.22D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1176.30894732582 -1176.46453233557 -0.155585009757 -1171.14230710937 5.322225226209 -1176.58780604698 -5.445498937618 -1176.81498992384 -0.227183876861 -1176.76242637236 0.052563551484 -1176.85847881397 -0.096052441611 -1176.90589144851 -0.047412634540 -1176.90686800717 -0.000976558661 -1176.90701837634 -0.000150369167 -1176.90709057958 -0.000072203238 -1176.90709662392 -0.000006044343 -1176.90709954612 -0.000002922201 -1176.90710323161 -0.000003685485 -1176.90711052291 -0.000007291307 -1176.90712151157 -0.000010988655 -1176.90713296109 -0.000011449519 -1176.90713472724 -0.000001766152 -1176.90734666149 -0.000211934255 -1176.90736010080 -0.000013439309 -1176.90735943470 0.000000666102 -1176.90736019149 -0.000000756792 -1176.90736021077 -0.000000019272 -1176.90736022420 -0.000000013434 -1176.90736022435 -0.000000000156 -1176.90736022441 -0.000000000051 -1176.90736022433 0.000000000076 -1176.90736022445 -0.000000000115 -1176.90736022 28 1.171507259189e+03 -7.009906214788e+03 2.528216533624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257638 IEndB= 257638 NGot= 402653184 MDV= 402490867 LenX= 402490867 LenY= 402412026 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652540 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= 760000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.35D+03 4.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.05D+03 7.95D+00. 108 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 3.30D+00 3.00D-01. 108 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.24D-03 4.49D-03. 102 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.21D-07 8.07D-05. 36 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.01D-10 8.97D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.50D-14 1.33D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.00D-09 XBig12= 1.26D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 574 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.181 -26.757 316.551 -0.008 -0.025 121.229 982.393 -95.599 759.606 -0.047 -0.211 339.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6744.700S Sun Sep 3 01:06:42 2017 -18.82577 -18.82577 -18.82093 -18.82092 -14.23045 -14.22554 -9.98804 -9.98303 -9.96829 -9.95737 -9.95593 -9.95543 -9.95471 -9.95305 -9.95070 -9.94926 -9.94664 -9.94578 -9.93978 -9.93871 -9.93470 -9.93437 -9.93431 -9.93400 -9.93192 -9.93155 -1.13310 -1.12733 -0.97684 -0.97188 -0.85093 -0.83228 -0.80276 -0.79065 -0.77296 -0.74001 -0.73628 -0.71475 -0.70646 -0.68733 -0.66456 -0.63761 -0.61558 -0.60080 -0.58415 -0.58104 -0.56227 -0.52641 -0.51713 -0.51530 -0.50712 -0.49716 -0.49279 -0.47758 -0.46588 -0.46470 -0.45975 -0.45449 -0.44510 -0.43999 -0.43194 -0.42066 -0.41411 -0.40515 -0.40358 -0.39453 -0.38578 -0.37810 -0.37505 -0.37077 -0.35460 -0.34635 -0.34258 -0.32475 -0.32132 -0.31897 -0.31687 -0.29314 -0.28711 -0.27576 -0.27217 -0.27131 -0.26645 -0.25824 -0.25471 -0.24824 -0.24460 -0.20036 -0.15120 -0.14544 -0.13133 -0.08181 -0.07641 -0.06697 -0.06610 -0.00403 0.00253 0.03614 0.04457 0.04539 0.07018 0.08137 0.08463 0.08742 0.09483 0.10379 0.10985 0.11340 0.11805 0.13084 0.13575 0.14440 0.15079 0.15664 0.15986 0.17316 0.17578 0.18361 0.19246 0.19485 0.19917 0.20420 0.21013 0.21763 0.21916 0.22308 0.22576 0.23010 0.23958 0.24625 0.25003 0.25982 0.26232 0.26723 0.27816 0.28187 0.28308 0.28907 0.29602 0.30288 0.31207 0.31364 0.31658 0.31871 0.32143 0.32564 0.32597 0.33636 0.33814 0.34438 0.34496 0.35098 0.35177 0.35571 0.36125 0.36557 0.36800 0.37963 0.38343 0.39114 0.39613 0.39723 0.40071 0.40350 0.40997 0.42802 0.42839 0.43711 0.43883 0.46328 0.47067 0.47741 0.48810 0.49370 0.50178 0.50197 0.51781 0.52851 0.53405 0.53973 0.54215 0.55260 0.56271 0.57586 0.58218 0.58563 0.59425 0.59642 0.60191 0.60638 0.61416 0.63317 0.63649 0.64408 0.65429 0.65828 0.66201 0.67032 0.68076 0.68134 0.70339 0.71257 0.71736 0.72495 0.72926 0.73779 0.75030 0.76987 0.78253 0.78862 0.80219 0.81087 0.81587 0.85774 0.86239 0.88686 0.90124 0.92738 0.94303 0.94838 0.95541 0.96357 0.96934 0.97625 0.98430 0.99005 1.00179 1.03865 1.08371 1.10416 1.11003 1.11424 1.12757 1.15986 1.17285 1.17922 1.21099 1.21653 1.22657 1.23621 1.25591 1.26740 1.27968 1.30180 1.37997 1.39436 1.43616 1.44296 1.49254 1.51604 1.64718 1.65799 1.67665 1.69309 22.19984 22.42794 22.46138 22.48545 22.53165 22.56552 22.57791 22.59976 22.60818 22.61828 22.65178 22.66162 22.70258 22.72014 22.72297 22.74270 22.74908 22.76891 22.77920 22.79580 31.30852 31.32478 41.47703 41.48718 41.49419 41.50092 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 O O O O N N C C 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 -0.159047 -0.159010 -0.168846 -0.168788 -0.065091 -0.033555 -0.097017 -0.141262 0.182795 0.372214 0.289471 0.256732 0.279574 0.480578 0.249614 -0.421489 -0.397071 -0.388118 0.259361 -0.415429 -0.468740 -0.470711 -0.426459 -0.340428 -0.290292 -0.275724 0.241930 0.265622 0.233901 0.262596 0.254353 0.250661 0.263759 0.258033 0.245341 0.240542 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 N N C C C C C C C C C C C C C C C C C C C C -0.159047 -0.159010 -0.168846 -0.168788 -0.065091 -0.033555 -0.097017 -0.141262 0.182795 0.372214 0.289471 0.256732 0.279574 0.480578 0.249614 -0.179559 -0.131449 -0.154217 0.259361 -0.152833 -0.214388 -0.220051 -0.162699 -0.082395 -0.044951 -0.035182 0.00000 -1.52322914e+00 2.10002601e+00 -9.86113670e-05 4.05181376e+02 -2.67572054e+01 3.16550577e+02 -8.42165920e-03 -2.47547483e-02 1.21229196e+02 -79.8965 -49.3250 -7.7133 -5.1911 0.0000 0.0007 0.0009 6.7694 34.9777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.8956 -49.3213 34.9655 50.6848 66.2563 111.3574 116.0027 144.2782 160.9275 180.9549 203.2919 225.9088 234.5147 274.0057 298.5980 300.0733 367.6264 379.4925 404.9451 410.4862 442.3319 443.1689 476.5857 476.9129 528.6827 532.0581 541.6423 563.4141 564.1183 585.5967 612.2064 635.2326 637.9688 672.7882 692.8089 695.1887 708.5656 739.8260 743.2387 747.3741 753.1009 773.7742 787.7030 793.1901 798.1463 839.4452 851.0715 851.3514 878.8160 881.5592 915.5080 948.7335 953.1627 959.8093 981.5250 991.8516 999.2953 1072.9493 1089.2478 1134.2735 1146.3061 1160.7637 1169.8078 1191.3163 1207.9287 1213.6429 1235.6202 1239.0911 1253.2518 1260.7490 1273.7577 1307.7346 1340.8639 1350.8050 1369.3096 1370.5247 1375.0737 1389.7243 1400.7125 1407.7931 1422.0377 1438.8635 1447.5102 1478.0745 1509.4216 1526.2184 1560.9791 1586.9149 1598.5659 1602.4229 1615.3120 1623.7871 3136.0566 3146.2751 3148.0682 3153.5826 3161.1703 3169.8194 3170.2263 3172.4522 3184.4001 3263.9643 12.0409 8.0665 5.8980 7.8970 8.7928 4.8508 13.4564 4.3386 10.7693 4.3274 6.1194 5.0919 8.5248 8.4303 5.7633 7.7087 7.5603 4.9076 4.7075 6.1760 6.2359 3.1666 5.9273 4.7734 3.8535 6.9404 7.7170 3.9184 6.3726 4.3163 9.0099 9.2018 3.2552 4.1571 9.8249 3.7676 8.7401 9.4572 2.0821 9.7446 2.2538 6.0014 6.8570 1.6175 2.9444 1.4484 2.0964 7.0856 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